4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide

C21H21N3O2 — CID 122626915

IUPAC4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(C(=O)NC4CCNC4)cc3)cc12
InChIInChI=1S/C21H21N3O2/c1-13-3-2-4-17-18(13)11-19(24-21(17)26)14-5-7-15(8-6-14)20(25)23-16-9-10-22-12-16/h2-8,11,16,22H,9-10,12H2,1H3,(H,23,25)(H,24,26)
InChIKeySOVVEFSEFNXRQC-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.60
Rot. Bonds3

About 4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide

4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide (PubChem CID 122626915) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide
PubChem CID122626915
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(C(=O)NC4CCNC4)cc3)cc12
InChIInChI=1S/C21H21N3O2/c1-13-3-2-4-17-18(13)11-19(24-21(17)26)14-5-7-15(8-6-14)20(25)23-16-9-10-22-12-16/h2-8,11,16,22H,9-10,12H2,1H3,(H,23,25)(H,24,26)
InChIKeySOVVEFSEFNXRQC-UHFFFAOYSA-N
XLogP2.60
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide
CID 44555586
4-methyl-N-pyrrolidin-3-yl-1H-indole-2-carboxamide
CID 68710712
4-(8-methoxy-4-methylquinolin-2-yl)-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 126436304
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649
3-iodo-4-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119454037
4-acetyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119449499
4-hydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689032
1-oxo-N-pyrrolidin-3-yl-2H-isoquinoline-3-carboxamide
CID 119449475
4-methyl-N-piperidin-3-yl-1H-indole-2-carboxamide
CID 68708484
4-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79685775
2,6-dimethyl-N-piperidin-3-ylbenzamide
CID 114025985
4-ethyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689710

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide (CID 122626915) is 4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide is Cc1cccc2c(=O)[nH]c(-c3ccc(C(=O)NC4CCNC4)cc3)cc12.
What is the InChIKey of 4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide?
The InChIKey is SOVVEFSEFNXRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-3-2-4-17-18(13)11-19(24-21(17)26)14-5-7-15(8-6-14)20(25)23-16-9-10-22-12-16/h2-8,11,16,22H,9-10,12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide?
4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide has a molecular weight of 347.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 122626915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).