1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

C25H30N2O4 — CID 42681566

IUPAC1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(C(=O)N2CCc3ccccc3C2)C(c2cc(OC)ccc2OC)C1
InChIInChI=1S/C25H30N2O4/c1-4-24(28)27-15-21(20-13-19(30-2)9-10-23(20)31-3)22(16-27)25(29)26-12-11-17-7-5-6-8-18(17)14-26/h5-10,13,21-22H,4,11-12,14-16H2,1-3H3
InChIKeyGXQJIWULFLNUCQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.24
Rot. Bonds5

About 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 42681566) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID42681566
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(C(=O)N2CCc3ccccc3C2)C(c2cc(OC)ccc2OC)C1
InChIInChI=1S/C25H30N2O4/c1-4-24(28)27-15-21(20-13-19(30-2)9-10-23(20)31-3)22(16-27)25(29)26-12-11-17-7-5-6-8-18(17)14-26/h5-10,13,21-22H,4,11-12,14-16H2,1-3H3
InChIKeyGXQJIWULFLNUCQ-UHFFFAOYSA-N
XLogP3.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42829668
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 42681828
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 93153864
[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-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 93154678
[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42829669
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 93153820
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46615044
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 97479199
cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154682
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 113188501

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one (CID 42681566) is 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC(C(=O)N2CCc3ccccc3C2)C(c2cc(OC)ccc2OC)C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is GXQJIWULFLNUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-24(28)27-15-21(20-13-19(30-2)9-10-23(20)31-3)22(16-27)25(29)26-12-11-17-7-5-6-8-18(17)14-26/h5-10,13,21-22H,4,11-12,14-16H2,1-3H3.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 422.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 42681566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).