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

C34H40N4O4 — CID 118681025

IUPAC(1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2ccnc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/C34H40N4O4/c1-22-3-6-31(29(17-22)30-7-12-35-33(36-30)38-14-11-34(32(39)40)18-26(34)20-38)42-21-25-5-4-24-19-37(13-8-28(24)23(25)2)27-9-15-41-16-10-27/h3-7,12,17,26-27H,8-11,13-16,18-21H2,1-2H3,(H,39,40)/t26-,34+/m0/s1
InChIKeyRYPOJGRZBKYJEK-UVMFRMCBSA-N
MW568.72 g/mol
LogP5.18
Rot. Bonds7

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

(1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118681025) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is (1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118681025
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Name(1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2ccnc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/C34H40N4O4/c1-22-3-6-31(29(17-22)30-7-12-35-33(36-30)38-14-11-34(32(39)40)18-26(34)20-38)42-21-25-5-4-24-19-37(13-8-28(24)23(25)2)27-9-15-41-16-10-27/h3-7,12,17,26-27H,8-11,13-16,18-21H2,1-2H3,(H,39,40)/t26-,34+/m0/s1
InChIKeyRYPOJGRZBKYJEK-UVMFRMCBSA-N
XLogP5.18
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-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-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118681025) is (1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2ccnc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.
What is the InChIKey of (1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is RYPOJGRZBKYJEK-UVMFRMCBSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-22-3-6-31(29(17-22)30-7-12-35-33(36-30)38-14-11-34(32(39)40)18-26(34)20-38)42-21-25-5-4-24-19-37(13-8-28(24)23(25)2)27-9-15-41-16-10-27/h3-7,12,17,26-27H,8-11,13-16,18-21H2,1-2H3,(H,39,40)/t26-,34+/m0/s1.
What are the key properties of (1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 568.72 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118681025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).