(1R,6S)-3-[6-[5-methyl-2-[[5-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

C35H41N3O4 — CID 118680867

IUPAC(1R,6S)-3-[6-[5-methyl-2-[[5-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
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/C35H41N3O4/c1-23-6-9-32(30(18-23)31-4-3-5-33(36-31)38-15-13-35(34(39)40)19-27(35)21-38)42-22-26-8-7-25-20-37(14-10-29(25)24(26)2)28-11-16-41-17-12-28/h3-9,18,27-28H,10-17,19-22H2,1-2H3,(H,39,40)/t27-,35+/m0/s1
InChIKeyKQRXMDAFLWHCMU-JCVFDAPQSA-N
MW567.73 g/mol
LogP5.78
Rot. Bonds7

About (1R,6S)-3-[6-[5-methyl-2-[[5-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-[5-methyl-2-[[5-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 (PubChem CID 118680867) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is (1R,6S)-3-[6-[5-methyl-2-[[5-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.

Molecular Properties

Compound Name(1R,6S)-3-[6-[5-methyl-2-[[5-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
PubChem CID118680867
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Name(1R,6S)-3-[6-[5-methyl-2-[[5-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
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/C35H41N3O4/c1-23-6-9-32(30(18-23)31-4-3-5-33(36-31)38-15-13-35(34(39)40)19-27(35)21-38)42-22-26-8-7-25-20-37(14-10-29(25)24(26)2)28-11-16-41-17-12-28/h3-9,18,27-28H,10-17,19-22H2,1-2H3,(H,39,40)/t27-,35+/m0/s1
InChIKeyKQRXMDAFLWHCMU-JCVFDAPQSA-N
XLogP5.78
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,6S)-3-[6-[5-methyl-2-[[5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[6-[5-methyl-2-[[5-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?
The IUPAC name of (1R,6S)-3-[6-[5-methyl-2-[[5-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 (CID 118680867) is (1R,6S)-3-[6-[5-methyl-2-[[5-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.
What is the SMILES notation for (1R,6S)-3-[6-[5-methyl-2-[[5-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?
The canonical SMILES for (1R,6S)-3-[6-[5-methyl-2-[[5-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 is Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.
What is the InChIKey of (1R,6S)-3-[6-[5-methyl-2-[[5-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?
The InChIKey is KQRXMDAFLWHCMU-JCVFDAPQSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-23-6-9-32(30(18-23)31-4-3-5-33(36-31)38-15-13-35(34(39)40)19-27(35)21-38)42-22-26-8-7-25-20-37(14-10-29(25)24(26)2)28-11-16-41-17-12-28/h3-9,18,27-28H,10-17,19-22H2,1-2H3,(H,39,40)/t27-,35+/m0/s1.
What are the key properties of (1R,6S)-3-[6-[5-methyl-2-[[5-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-[5-methyl-2-[[5-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 has a molecular weight of 567.73 g/mol, XLogP of 5.78, 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-[5-methyl-2-[[5-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 is sourced from PubChem (CID 118680867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).