(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide

C31H32Cl2N2O3 — CID 59478759

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@@H]1c2ccccc2C(=O)N(C2CCC(O)CC2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H32Cl2N2O3/c32-21-12-17-26(27(33)19-21)29-28(30(37)34-18-6-9-20-7-2-1-3-8-20)24-10-4-5-11-25(24)31(38)35(29)22-13-15-23(36)16-14-22/h1-5,7-8,10-12,17,19,22-23,28-29,36H,6,9,13-16,18H2,(H,34,37)/t22?,23?,28-,29+/m1/s1
InChIKeyCYWHBCGRKFFBFG-MERSLPLPSA-N
MW551.51 g/mol
LogP6.33
Rot. Bonds7

About (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478759) has the molecular formula C31H32Cl2N2O3 and a molecular weight of 551.51 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID59478759
Molecular FormulaC31H32Cl2N2O3
Molecular Weight551.51 g/mol
Exact Mass550.18
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@@H]1c2ccccc2C(=O)N(C2CCC(O)CC2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H32Cl2N2O3/c32-21-12-17-26(27(33)19-21)29-28(30(37)34-18-6-9-20-7-2-1-3-8-20)24-10-4-5-11-25(24)31(38)35(29)22-13-15-23(36)16-14-22/h1-5,7-8,10-12,17,19,22-23,28-29,36H,6,9,13-16,18H2,(H,34,37)/t22?,23?,28-,29+/m1/s1
InChIKeyCYWHBCGRKFFBFG-MERSLPLPSA-N
XLogP6.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.51
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59478911
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479
tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate
CID 59478300
ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 59478596
(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850139
(3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062147
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478428
3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 59478647
N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030039
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 89098244
(3R,4S)-N-benzyl-2-cyclopropyl-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019792

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 59478759) is (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCCCc1ccccc1)[C@@H]1c2ccccc2C(=O)N(C2CCC(O)CC2)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is CYWHBCGRKFFBFG-MERSLPLPSA-N. The full InChI is InChI=1S/C31H32Cl2N2O3/c32-21-12-17-26(27(33)19-21)29-28(30(37)34-18-6-9-20-7-2-1-3-8-20)24-10-4-5-11-25(24)31(38)35(29)22-13-15-23(36)16-14-22/h1-5,7-8,10-12,17,19,22-23,28-29,36H,6,9,13-16,18H2,(H,34,37)/t22?,23?,28-,29+/m1/s1.
What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 551.51 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).