N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide

C31H36N4O6S — CID 146387415

IUPACN-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)N3CC[C@H](N)C3)c3c(O[C@H](C)C4CCOCC4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C31H36N4O6S/c1-18-8-9-27(40-20(3)21-11-14-39-15-12-21)28-24(31(36)34-42(37,38)35-13-10-22(32)17-35)16-25(33-29(18)28)30-19(2)23-6-4-5-7-26(23)41-30/h4-9,16,20-22H,10-15,17,32H2,1-3H3,(H,34,36)/t20-,22+/m1/s1
InChIKeyQJOREEIQRPIRDV-IRLDBZIGSA-N
MW592.72 g/mol
LogP4.47
Rot. Bonds7

About N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide

N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide (PubChem CID 146387415) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide
PubChem CID146387415
Molecular FormulaC31H36N4O6S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC NameN-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)N3CC[C@H](N)C3)c3c(O[C@H](C)C4CCOCC4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C31H36N4O6S/c1-18-8-9-27(40-20(3)21-11-14-39-15-12-21)28-24(31(36)34-42(37,38)35-13-10-22(32)17-35)16-25(33-29(18)28)30-19(2)23-6-4-5-7-26(23)41-30/h4-9,16,20-22H,10-15,17,32H2,1-3H3,(H,34,36)/t20-,22+/m1/s1
InChIKeyQJOREEIQRPIRDV-IRLDBZIGSA-N
XLogP4.47
TPSA136.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide?
The IUPAC name of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide (CID 146387415) is N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide.
What is the SMILES notation for N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide?
The canonical SMILES for N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide is Cc1c(-c2cc(C(=O)NS(=O)(=O)N3CC[C@H](N)C3)c3c(O[C@H](C)C4CCOCC4)ccc(C)c3n2)oc2ccccc12.
What is the InChIKey of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide?
The InChIKey is QJOREEIQRPIRDV-IRLDBZIGSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-18-8-9-27(40-20(3)21-11-14-39-15-12-21)28-24(31(36)34-42(37,38)35-13-10-22(32)17-35)16-25(33-29(18)28)30-19(2)23-6-4-5-7-26(23)41-30/h4-9,16,20-22H,10-15,17,32H2,1-3H3,(H,34,36)/t20-,22+/m1/s1.
What are the key properties of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide?
N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide has a molecular weight of 592.72 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxamide is sourced from PubChem (CID 146387415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).