(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C32H35N3O5S — CID 118674291

IUPAC(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3=O)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/C32H35N3O5S/c1-20-2-5-28(26(14-20)27-19-41-31(33-27)34-11-9-32(30(37)38)16-23(32)17-34)40-18-21-3-4-25-22(15-21)6-10-35(29(25)36)24-7-12-39-13-8-24/h2-5,14-15,19,23-24H,6-13,16-18H2,1H3,(H,37,38)/t23-,32+/m0/s1
InChIKeyWGURKKNOONZJQF-JPQMRUPTSA-N
MW573.72 g/mol
LogP5.18
Rot. Bonds7

About (1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118674291) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is (1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118674291
Molecular FormulaC32H35N3O5S
Molecular Weight573.72 g/mol
Exact Mass573.23
IUPAC Name(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3=O)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/C32H35N3O5S/c1-20-2-5-28(26(14-20)27-19-41-31(33-27)34-11-9-32(30(37)38)16-23(32)17-34)40-18-21-3-4-25-22(15-21)6-10-35(29(25)36)24-7-12-39-13-8-24/h2-5,14-15,19,23-24H,6-13,16-18H2,1H3,(H,37,38)/t23-,32+/m0/s1
InChIKeyWGURKKNOONZJQF-JPQMRUPTSA-N
XLogP5.18
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-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-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118674291) is (1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3=O)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.
What is the InChIKey of (1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is WGURKKNOONZJQF-JPQMRUPTSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-20-2-5-28(26(14-20)27-19-41-31(33-27)34-11-9-32(30(37)38)16-23(32)17-34)40-18-21-3-4-25-22(15-21)6-10-35(29(25)36)24-7-12-39-13-8-24/h2-5,14-15,19,23-24H,6-13,16-18H2,1H3,(H,37,38)/t23-,32+/m0/s1.
What are the key properties of (1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 573.72 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-[[2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118674291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).