N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H25N3O4 — CID 16808956

IUPACN-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(N2CC(NC(=O)N3CCc4ccccc4C3)CC2=O)cc1OC
InChIInChI=1S/C22H25N3O4/c1-28-19-8-7-18(12-20(19)29-2)25-14-17(11-21(25)26)23-22(27)24-10-9-15-5-3-4-6-16(15)13-24/h3-8,12,17H,9-11,13-14H2,1-2H3,(H,23,27)
InChIKeyLXSKOWDZTYZYCM-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.58
Rot. Bonds4

About N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 16808956) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID16808956
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(N2CC(NC(=O)N3CCc4ccccc4C3)CC2=O)cc1OC
InChIInChI=1S/C22H25N3O4/c1-28-19-8-7-18(12-20(19)29-2)25-14-17(11-21(25)26)23-22(27)24-10-9-15-5-3-4-6-16(15)13-24/h3-8,12,17H,9-11,13-14H2,1-2H3,(H,23,27)
InChIKeyLXSKOWDZTYZYCM-UHFFFAOYSA-N
XLogP2.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 7209012
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 7244374
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
CID 7552386
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]morpholine-4-carboxamide
CID 7244367
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
CID 7244371
1-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1,4-dicarboxamide
CID 7216120
4-benzyl-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508803
4-benzyl-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508800
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-ethylpiperazine-1-carboxamide
CID 16801455
4-(4-acetylphenyl)-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 41234851
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 26918816
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dimethylbenzamide
CID 7564250

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 16808956) is N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(N2CC(NC(=O)N3CCc4ccccc4C3)CC2=O)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LXSKOWDZTYZYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-28-19-8-7-18(12-20(19)29-2)25-14-17(11-21(25)26)23-22(27)24-10-9-15-5-3-4-6-16(15)13-24/h3-8,12,17H,9-11,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 16808956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).