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

C34H39N3O5 — CID 118680851

IUPAC(1R,6S)-3-[6-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-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(CC1COCCO1)C2
InChIInChI=1S/C34H39N3O5/c1-23-25(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/h2-10,26-27H,11-22H2,1H3,(H,38,39)/t26-,27?,34+/m0/s1
InChIKeyTYIBBNADPPESPV-ATCNEJKZSA-N
MW569.70 g/mol
LogP4.71
Rot. Bonds8

About (1R,6S)-3-[6-[2-[[2-(1,4-dioxan-2-ylmethyl)-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-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118680851) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is (1R,6S)-3-[6-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-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-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118680851
Molecular FormulaC34H39N3O5
Molecular Weight569.70 g/mol
Exact Mass569.29
IUPAC Name(1R,6S)-3-[6-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-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(CC1COCCO1)C2
InChIInChI=1S/C34H39N3O5/c1-23-25(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/h2-10,26-27H,11-22H2,1H3,(H,38,39)/t26-,27?,34+/m0/s1
InChIKeyTYIBBNADPPESPV-ATCNEJKZSA-N
XLogP4.71
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,6S)-3-[6-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-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-(1,4-dioxan-2-ylmethyl)-5-methyl-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-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118680851) is (1R,6S)-3-[6-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-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-(1,4-dioxan-2-ylmethyl)-5-methyl-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-(1,4-dioxan-2-ylmethyl)-5-methyl-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(CC1COCCO1)C2.
What is the InChIKey of (1R,6S)-3-[6-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is TYIBBNADPPESPV-ATCNEJKZSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-23-25(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/h2-10,26-27H,11-22H2,1H3,(H,38,39)/t26-,27?,34+/m0/s1.
What are the key properties of (1R,6S)-3-[6-[2-[[2-(1,4-dioxan-2-ylmethyl)-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-(1,4-dioxan-2-ylmethyl)-5-methyl-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 569.70 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[6-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-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 118680851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).