4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C23H26N2O3 — CID 113184636

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CCN2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1
InChIInChI=1S/C23H26N2O3/c1-28-21-8-6-17(7-9-21)10-12-24-16-20(14-22(24)26)23(27)25-13-11-18-4-2-3-5-19(18)15-25/h2-9,20H,10-16H2,1H3
InChIKeyPZZRPUTYVUPCSL-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.67
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 113184636) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID113184636
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CCN2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1
InChIInChI=1S/C23H26N2O3/c1-28-21-8-6-17(7-9-21)10-12-24-16-20(14-22(24)26)23(27)25-13-11-18-4-2-3-5-19(18)15-25/h2-9,20H,10-16H2,1H3
InChIKeyPZZRPUTYVUPCSL-UHFFFAOYSA-N
XLogP2.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 42497316
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 42881975
1-[(4-methoxyphenyl)methyl]-4-(1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one
CID 20881289
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 55918774
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 113188501
(5S)-5-(4-acetylpiperazine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
CID 26334745
1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one
CID 72899093
(4R)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 40975344
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one
CID 113185612
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 38383791
(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidin-2-one
CID 41203116

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 113184636) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc(CCN2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is PZZRPUTYVUPCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-28-21-8-6-17(7-9-21)10-12-24-16-20(14-22(24)26)23(27)25-13-11-18-4-2-3-5-19(18)15-25/h2-9,20H,10-16H2,1H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 378.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 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)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 113184636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).