(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H26N4O2 — CID 41024191

IUPAC(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C22H26N4O2/c23-22(28)20-13-16-7-1-2-8-17(16)14-26(20)15-21(27)24-18-9-3-4-10-19(18)25-11-5-6-12-25/h1-4,7-10,20H,5-6,11-15H2,(H2,23,28)(H,24,27)/t20-/m1/s1
InChIKeyOXRONTUYYALCNW-HXUWFJFHSA-N
MW378.48 g/mol
LogP2.14
Rot. Bonds5

About (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41024191) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41024191
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C22H26N4O2/c23-22(28)20-13-16-7-1-2-8-17(16)14-26(20)15-21(27)24-18-9-3-4-10-19(18)25-11-5-6-12-25/h1-4,7-10,20H,5-6,11-15H2,(H2,23,28)(H,24,27)/t20-/m1/s1
InChIKeyOXRONTUYYALCNW-HXUWFJFHSA-N
XLogP2.14
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51203214
(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40794927
(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934817
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 45355945
(3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40794446
(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934902
N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 30282878
2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381652
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092
(3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935335
(3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98752081

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41024191) is (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1N1CCCC1.
What is the InChIKey of (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OXRONTUYYALCNW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N4O2/c23-22(28)20-13-16-7-1-2-8-17(16)14-26(20)15-21(27)24-18-9-3-4-10-19(18)25-11-5-6-12-25/h1-4,7-10,20H,5-6,11-15H2,(H2,23,28)(H,24,27)/t20-/m1/s1.
What are the key properties of (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41024191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).