(1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C202H230N18O26 — CID 157155264

IUPAC(1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C[C@@H]1COCCO1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C[C@H]1COCCO1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@@H]1CCOC1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@H]1CCCOC1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@H]1CCOC1)C2.Cc1cc(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/2C34H39N3O5.2C34H39N3O4.2C33H37N3O4/c2*1-23-25(10-9-24-18-36(13-11-28(23)24)20-27-22-40-15-16-41-27)21-42-31-7-3-2-5-29(31)30-6-4-8-32(35-30)37-14-12-34(33(38)39)17-26(34)19-37;1-23-25(12-11-24-19-36(15-13-28(23)24)27-6-5-17-40-22-27)21-41-31-9-3-2-7-29(31)30-8-4-10-32(35-30)37-16-14-34(33(38)39)18-26(34)20-37;1-23-17-24(18-25-9-13-36(21-29(23)25)27-10-15-40-16-11-27)22-41-31-7-3-2-5-28(31)30-6-4-8-32(35-30)37-14-12-34(33(38)39)19-26(34)20-37;2*1-22-24(10-9-23-18-35(14-11-27(22)23)26-12-16-39-21-26)20-40-30-7-3-2-5-28(30)29-6-4-8-31(34-29)36-15-13-33(32(37)38)17-25(33)19-36/h2*2-10,26-27H,11-22H2,1H3,(H,38,39);2-4,7-12,26-27H,5-6,13-22H2,1H3,(H,38,39);2-8,17-18,26-27H,9-16,19-22H2,1H3,(H,38,39);2*2-10,25-26H,11-21H2,1H3,(H,37,38)/t26-,27+,34+;2*26-,27-,34+;26-,34+;25-,26+,33+;25-,26-,33+/m000000/s1
InChIKeyALSQMUPFDBBCBJ-PTNPILKCSA-N
MW3326.16 g/mol
LogP30.54
Rot. Bonds44

About (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 157155264) has the molecular formula C202H230N18O26 and a molecular weight of 3326.16 g/mol. Its IUPAC name is (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID157155264
Molecular FormulaC202H230N18O26
Molecular Weight3326.16 g/mol
Exact Mass3323.72
IUPAC Name(1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C[C@@H]1COCCO1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C[C@H]1COCCO1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@@H]1CCOC1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@H]1CCCOC1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@H]1CCOC1)C2.Cc1cc(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/2C34H39N3O5.2C34H39N3O4.2C33H37N3O4/c2*1-23-25(10-9-24-18-36(13-11-28(23)24)20-27-22-40-15-16-41-27)21-42-31-7-3-2-5-29(31)30-6-4-8-32(35-30)37-14-12-34(33(38)39)17-26(34)19-37;1-23-25(12-11-24-19-36(15-13-28(23)24)27-6-5-17-40-22-27)21-41-31-9-3-2-7-29(31)30-8-4-10-32(35-30)37-16-14-34(33(38)39)18-26(34)20-37;1-23-17-24(18-25-9-13-36(21-29(23)25)27-10-15-40-16-11-27)22-41-31-7-3-2-5-28(31)30-6-4-8-32(35-30)37-14-12-34(33(38)39)19-26(34)20-37;2*1-22-24(10-9-23-18-35(14-11-27(22)23)26-12-16-39-21-26)20-40-30-7-3-2-5-28(30)29-6-4-8-31(34-29)36-15-13-33(32(37)38)17-25(33)19-36/h2*2-10,26-27H,11-22H2,1H3,(H,38,39);2-4,7-12,26-27H,5-6,13-22H2,1H3,(H,38,39);2-8,17-18,26-27H,9-16,19-22H2,1H3,(H,38,39);2*2-10,25-26H,11-21H2,1H3,(H,37,38)/t26-,27+,34+;2*26-,27-,34+;26-,34+;25-,26+,33+;25-,26-,33+/m000000/s1
InChIKeyALSQMUPFDBBCBJ-PTNPILKCSA-N
XLogP30.54
TPSA469.24 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds44
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003326.16
LogP ≤ 530.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Analyze (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 157155264) is (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C[C@@H]1COCCO1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C[C@H]1COCCO1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@@H]1CCOC1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@H]1CCCOC1)C2.Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@H]1CCOC1)C2.Cc1cc(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)cc2c1CN(C1CCOCC1)CC2.
What is the InChIKey of (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is ALSQMUPFDBBCBJ-PTNPILKCSA-N. The full InChI is InChI=1S/2C34H39N3O5.2C34H39N3O4.2C33H37N3O4/c2*1-23-25(10-9-24-18-36(13-11-28(23)24)20-27-22-40-15-16-41-27)21-42-31-7-3-2-5-29(31)30-6-4-8-32(35-30)37-14-12-34(33(38)39)17-26(34)19-37;1-23-25(12-11-24-19-36(15-13-28(23)24)27-6-5-17-40-22-27)21-41-31-9-3-2-7-29(31)30-8-4-10-32(35-30)37-16-14-34(33(38)39)18-26(34)20-37;1-23-17-24(18-25-9-13-36(21-29(23)25)27-10-15-40-16-11-27)22-41-31-7-3-2-5-28(31)30-6-4-8-32(35-30)37-14-12-34(33(38)39)19-26(34)20-37;2*1-22-24(10-9-23-18-35(14-11-27(22)23)26-12-16-39-21-26)20-40-30-7-3-2-5-28(30)29-6-4-8-31(34-29)36-15-13-33(32(37)38)17-25(33)19-36/h2*2-10,26-27H,11-22H2,1H3,(H,38,39);2-4,7-12,26-27H,5-6,13-22H2,1H3,(H,38,39);2-8,17-18,26-27H,9-16,19-22H2,1H3,(H,38,39);2*2-10,25-26H,11-21H2,1H3,(H,37,38)/t26-,27+,34+;2*26-,27-,34+;26-,34+;25-,26+,33+;25-,26-,33+/m000000/s1.
What are the key properties of (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 3326.16 g/mol, XLogP of 30.54, 44 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 157155264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).