(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide

C32H36ClN3O2 — CID 70850139

IUPAC(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN(C)C1CCC(N2C(=O)c3ccccc3[C@@H](C(=O)NCCc3ccccc3)[C@@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H36ClN3O2/c1-35(2)25-16-18-26(19-17-25)36-30(23-12-14-24(33)15-13-23)29(27-10-6-7-11-28(27)32(36)38)31(37)34-21-20-22-8-4-3-5-9-22/h3-15,25-26,29-30H,16-21H2,1-2H3,(H,34,37)/t25?,26?,29-,30+/m1/s1
InChIKeyFZVITLGVIQWNLZ-KFCVGBSGSA-N
MW530.11 g/mol
LogP5.85
Rot. Bonds7

About (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 70850139) has the molecular formula C32H36ClN3O2 and a molecular weight of 530.11 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID70850139
Molecular FormulaC32H36ClN3O2
Molecular Weight530.11 g/mol
Exact Mass529.25
IUPAC Name(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN(C)C1CCC(N2C(=O)c3ccccc3[C@@H](C(=O)NCCc3ccccc3)[C@@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H36ClN3O2/c1-35(2)25-16-18-26(19-17-25)36-30(23-12-14-24(33)15-13-23)29(27-10-6-7-11-28(27)32(36)38)31(37)34-21-20-22-8-4-3-5-9-22/h3-15,25-26,29-30H,16-21H2,1-2H3,(H,34,37)/t25?,26?,29-,30+/m1/s1
InChIKeyFZVITLGVIQWNLZ-KFCVGBSGSA-N
XLogP5.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-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

(3R,4R)-3-(4-chlorophenyl)-2-cyclopentyl-N-[3-(methylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 70850000
(3R,4S)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071384
(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071387
3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70850070
(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478759
2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid
CID 118587960
3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 68503392
(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59478911
2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873242
tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate
CID 59478300
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062120

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 70850139) is (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide is CN(C)C1CCC(N2C(=O)c3ccccc3[C@@H](C(=O)NCCc3ccccc3)[C@@H]2c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FZVITLGVIQWNLZ-KFCVGBSGSA-N. The full InChI is InChI=1S/C32H36ClN3O2/c1-35(2)25-16-18-26(19-17-25)36-30(23-12-14-24(33)15-13-23)29(27-10-6-7-11-28(27)32(36)38)31(37)34-21-20-22-8-4-3-5-9-22/h3-15,25-26,29-30H,16-21H2,1-2H3,(H,34,37)/t25?,26?,29-,30+/m1/s1.
What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 530.11 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 70850139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).