(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

C34H39N3O4 — CID 118680857

IUPAC(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
SMILESCc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@H]1CCCOC1)C2
InChIInChI=1S/C34H39N3O4/c1-23-25(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/h2-4,7-12,26-27H,5-6,13-22H2,1H3,(H,38,39)/t26-,27-,34+/m0/s1
InChIKeyCOVNEFBIGRTDAB-IYKVEEHISA-N
MW553.70 g/mol
LogP5.47
Rot. Bonds7

About (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-[[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 (PubChem CID 118680857) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118680857
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Name(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
SMILESCc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@H]1CCCOC1)C2
InChIInChI=1S/C34H39N3O4/c1-23-25(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/h2-4,7-12,26-27H,5-6,13-22H2,1H3,(H,38,39)/t26-,27-,34+/m0/s1
InChIKeyCOVNEFBIGRTDAB-IYKVEEHISA-N
XLogP5.47
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 118680857) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@H]1CCCOC1)C2.
What is the InChIKey of (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?
The InChIKey is COVNEFBIGRTDAB-IYKVEEHISA-N. The full InChI is InChI=1S/C34H39N3O4/c1-23-25(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/h2-4,7-12,26-27H,5-6,13-22H2,1H3,(H,38,39)/t26-,27-,34+/m0/s1.
What are the key properties of (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-[[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 has a molecular weight of 553.70 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118680857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).