(3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H26ClN3O2 — CID 124879571

IUPAC(3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](Cn1cccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O2/c1-27-25(31)23-14-19-6-2-3-7-20(19)17-29(23)24(30)15-21(16-28-12-4-5-13-28)18-8-10-22(26)11-9-18/h2-13,21,23H,14-17H2,1H3,(H,27,31)/t21-,23+/m1/s1
InChIKeyUPSPIEHURCGJQU-GGAORHGYSA-N
MW435.96 g/mol
LogP4.01
Rot. Bonds6

About (3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 124879571) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID124879571
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name(3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](Cn1cccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O2/c1-27-25(31)23-14-19-6-2-3-7-20(19)17-29(23)24(30)15-21(16-28-12-4-5-13-28)18-8-10-22(26)11-9-18/h2-13,21,23H,14-17H2,1H3,(H,27,31)/t21-,23+/m1/s1
InChIKeyUPSPIEHURCGJQU-GGAORHGYSA-N
XLogP4.01
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)-4-pyrrol-1-ylbutan-1-one
CID 124878800
(3R)-2-[2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126418428
methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate
CID 125431974
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 71704090
(3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 110208202
(3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94032289
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 138002348
N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide
CID 71709557
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 124879571) is (3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](Cn1cccc1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UPSPIEHURCGJQU-GGAORHGYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-27-25(31)23-14-19-6-2-3-7-20(19)17-29(23)24(30)15-21(16-28-12-4-5-13-28)18-8-10-22(26)11-9-18/h2-13,21,23H,14-17H2,1H3,(H,27,31)/t21-,23+/m1/s1.
What are the key properties of (3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 435.96 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 124879571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).