N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide

C32H30N4O3S — CID 24780381

IUPACN-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(-c3cccs3)c2)cc1-n1ccc2ccc(OCCN3CCCC3)cc2c1=O
InChIInChI=1S/C32H30N4O3S/c1-22-6-8-25(34-31(37)24-10-12-33-28(19-24)30-5-4-18-40-30)20-29(22)36-15-11-23-7-9-26(21-27(23)32(36)38)39-17-16-35-13-2-3-14-35/h4-12,15,18-21H,2-3,13-14,16-17H2,1H3,(H,34,37)
InChIKeyHAWHXUUKOICNHS-UHFFFAOYSA-N
MW550.68 g/mol
LogP6.15
Rot. Bonds8

About N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide

N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide (PubChem CID 24780381) has the molecular formula C32H30N4O3S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide
PubChem CID24780381
Molecular FormulaC32H30N4O3S
Molecular Weight550.68 g/mol
Exact Mass550.20
IUPAC NameN-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(-c3cccs3)c2)cc1-n1ccc2ccc(OCCN3CCCC3)cc2c1=O
InChIInChI=1S/C32H30N4O3S/c1-22-6-8-25(34-31(37)24-10-12-33-28(19-24)30-5-4-18-40-30)20-29(22)36-15-11-23-7-9-26(21-27(23)32(36)38)39-17-16-35-13-2-3-14-35/h4-12,15,18-21H,2-3,13-14,16-17H2,1H3,(H,34,37)
InChIKeyHAWHXUUKOICNHS-UHFFFAOYSA-N
XLogP6.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one
CID 25178486
N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11568610
N-cyclopropyl-3-[7-[3-(3-fluoropiperidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11525820
N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide
CID 90703570
N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11705334
N-(2-morpholin-4-ylethyl)-2-thiophen-2-ylpyridine-4-carboxamide
CID 53119696
N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11496692
N-[3-(2-methylpiperidin-1-yl)propyl]-2-thiophen-2-ylpyridine-4-carboxamide
CID 53036766
N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11509732
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-thiophen-2-ylpyridine-4-carboxamide
CID 53119705
4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid
CID 68603163
3-(imidazol-1-ylmethyl)-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 155947569

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide (CID 24780381) is N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(-c3cccs3)c2)cc1-n1ccc2ccc(OCCN3CCCC3)cc2c1=O.
What is the InChIKey of N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide?
The InChIKey is HAWHXUUKOICNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3S/c1-22-6-8-25(34-31(37)24-10-12-33-28(19-24)30-5-4-18-40-30)20-29(22)36-15-11-23-7-9-26(21-27(23)32(36)38)39-17-16-35-13-2-3-14-35/h4-12,15,18-21H,2-3,13-14,16-17H2,1H3,(H,34,37).
What are the key properties of N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide?
N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 24780381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).