4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide

C22H30N4O3 — CID 122564760

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide
SMILESCCN1CC(NC(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)CC1=O
InChIInChI=1S/C22H30N4O3/c1-2-24-15-19(13-20(24)27)23-22(29)25-10-8-17(9-11-25)21(28)26-12-7-16-5-3-4-6-18(16)14-26/h3-6,17,19H,2,7-15H2,1H3,(H,23,29)
InChIKeyGXJNJXFSEDRTKU-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.61
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide (PubChem CID 122564760) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide
PubChem CID122564760
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide
SMILESCCN1CC(NC(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)CC1=O
InChIInChI=1S/C22H30N4O3/c1-2-24-15-19(13-20(24)27)23-22(29)25-10-8-17(9-11-25)21(28)26-12-7-16-5-3-4-6-18(16)14-26/h3-6,17,19H,2,7-15H2,1H3,(H,23,29)
InChIKeyGXJNJXFSEDRTKU-UHFFFAOYSA-N
XLogP1.61
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

1-[(1-ethyl-5-oxopyrrolidin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122016509
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
(4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
CID 95866539
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108876913
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 7209012
ethyl 1-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoyl]piperidine-4-carboxylate
CID 108876410
1-[(1-ethyl-5-oxopyrrolidin-3-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124059
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 16808956
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 113184636

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide (CID 122564760) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide is CCN1CC(NC(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)CC1=O.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide?
The InChIKey is GXJNJXFSEDRTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-24-15-19(13-20(24)27)23-22(29)25-10-8-17(9-11-25)21(28)26-12-7-16-5-3-4-6-18(16)14-26/h3-6,17,19H,2,7-15H2,1H3,(H,23,29).
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 122564760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).