3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide

C26H33N3O4 — CID 42681828

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
SMILESCOc1ccc(OC)c(C2CN(C(=O)NC(C)C)CC2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C26H33N3O4/c1-17(2)27-26(31)29-15-22(21-13-20(32-3)9-10-24(21)33-4)23(16-29)25(30)28-12-11-18-7-5-6-8-19(18)14-28/h5-10,13,17,22-23H,11-12,14-16H2,1-4H3,(H,27,31)
InChIKeyPQGDNHBRNPRDSW-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.42
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide (PubChem CID 42681828) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
PubChem CID42681828
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
SMILESCOc1ccc(OC)c(C2CN(C(=O)NC(C)C)CC2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C26H33N3O4/c1-17(2)27-26(31)29-15-22(21-13-20(32-3)9-10-24(21)33-4)23(16-29)25(30)28-12-11-18-7-5-6-8-19(18)14-28/h5-10,13,17,22-23H,11-12,14-16H2,1-4H3,(H,27,31)
InChIKeyPQGDNHBRNPRDSW-UHFFFAOYSA-N
XLogP3.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42681573
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42829668
[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42829669
(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150584
1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 97479199
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150576
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 93153864
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46615044
(3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
CID 93154544
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 93153820

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide (CID 42681828) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide is COc1ccc(OC)c(C2CN(C(=O)NC(C)C)CC2C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide?
The InChIKey is PQGDNHBRNPRDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-17(2)27-26(31)29-15-22(21-13-20(32-3)9-10-24(21)33-4)23(16-29)25(30)28-12-11-18-7-5-6-8-19(18)14-28/h5-10,13,17,22-23H,11-12,14-16H2,1-4H3,(H,27,31).
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 42681828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).