(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H32ClN3O3 — CID 93020391

IUPAC(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCOCC2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H32ClN3O3/c1-2-3-12-30-24(19-7-6-8-20(27)18-19)23(21-9-4-5-10-22(21)26(30)32)25(31)28-11-13-29-14-16-33-17-15-29/h4-10,18,23-24H,2-3,11-17H2,1H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyQPJOVTIPTGHNGV-DNQXCXABSA-N
MW470.01 g/mol
LogP3.87
Rot. Bonds8

About (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020391) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020391
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCOCC2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H32ClN3O3/c1-2-3-12-30-24(19-7-6-8-20(27)18-19)23(21-9-4-5-10-22(21)26(30)32)25(31)28-11-13-29-14-16-33-17-15-29/h4-10,18,23-24H,2-3,11-17H2,1H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyQPJOVTIPTGHNGV-DNQXCXABSA-N
XLogP3.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020371
(3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020400
(3R,4S)-2-butyl-3-(3-chlorophenyl)-1-oxo-N-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020422
N-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421786
2-cyclopropyl-3-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46112625
(3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10874383
2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 122174788
(3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653860
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579167

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 93020391) is (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCOCC2)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is QPJOVTIPTGHNGV-DNQXCXABSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-2-3-12-30-24(19-7-6-8-20(27)18-19)23(21-9-4-5-10-22(21)26(30)32)25(31)28-11-13-29-14-16-33-17-15-29/h4-10,18,23-24H,2-3,11-17H2,1H3,(H,28,31)/t23-,24-/m1/s1.
What are the key properties of (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 470.01 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).