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

C24H28N2O3 — CID 42829668

IUPAC1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(C(=O)N2CCc3ccccc3C2)C(c2ccccc2OC)C1
InChIInChI=1S/C24H28N2O3/c1-3-23(27)26-15-20(19-10-6-7-11-22(19)29-2)21(16-26)24(28)25-13-12-17-8-4-5-9-18(17)14-25/h4-11,20-21H,3,12-16H2,1-2H3
InChIKeyHVYANFZLZCBIPR-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.23
Rot. Bonds4

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

1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 42829668) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID42829668
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(C(=O)N2CCc3ccccc3C2)C(c2ccccc2OC)C1
InChIInChI=1S/C24H28N2O3/c1-3-23(27)26-15-20(19-10-6-7-11-22(19)29-2)21(16-26)24(28)25-13-12-17-8-4-5-9-18(17)14-25/h4-11,20-21H,3,12-16H2,1-2H3
InChIKeyHVYANFZLZCBIPR-UHFFFAOYSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42681566
[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42829669
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 42681828
4-(2-methoxyphenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42829638
[1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42681573
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 93153864
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(2-methoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
CID 134016755
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 93154678
[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42681054
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120753855
(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70769598
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3751889

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one (CID 42829668) is 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC(C(=O)N2CCc3ccccc3C2)C(c2ccccc2OC)C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is HVYANFZLZCBIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-3-23(27)26-15-20(19-10-6-7-11-22(19)29-2)21(16-26)24(28)25-13-12-17-8-4-5-9-18(17)14-25/h4-11,20-21H,3,12-16H2,1-2H3.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 392.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 42829668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).