(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C32H44N4O3 — CID 92652962

IUPAC(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCCC3)[C@H]2c2ccc(OC)cc2)CC1
InChIInChI=1S/C32H44N4O3/c1-3-34-20-22-35(23-21-34)19-9-18-33-31(37)29-27-12-7-8-13-28(27)32(38)36(25-10-5-4-6-11-25)30(29)24-14-16-26(39-2)17-15-24/h7-8,12-17,25,29-30H,3-6,9-11,18-23H2,1-2H3,(H,33,37)/t29-,30+/m1/s1
InChIKeyLZKJMVICTQPITL-IHLOFXLRSA-N
MW532.73 g/mol
LogP4.45
Rot. Bonds9

About (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92652962) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92652962
Molecular FormulaC32H44N4O3
Molecular Weight532.73 g/mol
Exact Mass532.34
IUPAC Name(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCCC3)[C@H]2c2ccc(OC)cc2)CC1
InChIInChI=1S/C32H44N4O3/c1-3-34-20-22-35(23-21-34)19-9-18-33-31(37)29-27-12-7-8-13-28(27)32(38)36(25-10-5-4-6-11-25)30(29)24-14-16-26(39-2)17-15-24/h7-8,12-17,25,29-30H,3-6,9-11,18-23H2,1-2H3,(H,33,37)/t29-,30+/m1/s1
InChIKeyLZKJMVICTQPITL-IHLOFXLRSA-N
XLogP4.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-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-cyclohexyl-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93155356
(3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92652964
(3S,4S)-2-cyclohexyl-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98177681
(3S,4R)-2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98271183
2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15997544
methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 15994108
2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22334143
(3R,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850139
(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850141
2-cyclopropyl-3-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46112625
N-[3-(diethylamino)propyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3239678
(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92652957

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92652962) is (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCN1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCCC3)[C@H]2c2ccc(OC)cc2)CC1.
What is the InChIKey of (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is LZKJMVICTQPITL-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H44N4O3/c1-3-34-20-22-35(23-21-34)19-9-18-33-31(37)29-27-12-7-8-13-28(27)32(38)36(25-10-5-4-6-11-25)30(29)24-14-16-26(39-2)17-15-24/h7-8,12-17,25,29-30H,3-6,9-11,18-23H2,1-2H3,(H,33,37)/t29-,30+/m1/s1.
What are the key properties of (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 532.73 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92652962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).