(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one

C21H22N2O3 — CID 42497316

IUPAC(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](C(=O)N3CCc4ccccc4C3)CC2=O)cc1
InChIInChI=1S/C21H22N2O3/c1-26-19-8-6-18(7-9-19)23-14-17(12-20(23)24)21(25)22-11-10-15-4-2-3-5-16(15)13-22/h2-9,17H,10-14H2,1H3/t17-/m0/s1
InChIKeyLKZDSLACTLASDZ-KRWDZBQOSA-N
MW350.42 g/mol
LogP2.63
Rot. Bonds3

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

(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 42497316) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID42497316
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](C(=O)N3CCc4ccccc4C3)CC2=O)cc1
InChIInChI=1S/C21H22N2O3/c1-26-19-8-6-18(7-9-19)23-14-17(12-20(23)24)21(25)22-11-10-15-4-2-3-5-16(15)13-22/h2-9,17H,10-14H2,1H3/t17-/m0/s1
InChIKeyLKZDSLACTLASDZ-KRWDZBQOSA-N
XLogP2.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 113188501
(4S)-1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 7337143
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 113184636
methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 51936260
methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189155
(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9350947
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 113186748
1-[1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 42534317
1-(4-methoxyphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119563790
1-(4-methoxyphenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42650428
(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29134485
(4S)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40822839

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one (CID 42497316) is (4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C[C@@H](C(=O)N3CCc4ccccc4C3)CC2=O)cc1.
What is the InChIKey of (4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is LKZDSLACTLASDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-19-8-6-18(7-9-19)23-14-17(12-20(23)24)21(25)22-11-10-15-4-2-3-5-16(15)13-22/h2-9,17H,10-14H2,1H3/t17-/m0/s1.
What are the key properties of (4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one?
(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 350.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 42497316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).