(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C30H29Cl2FN2O3 — CID 59478911

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)[C@@H]1c2ccccc2C(=O)N(C2CCC(O)CC2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H29Cl2FN2O3/c31-19-7-14-25(26(32)17-19)28-27(29(37)34-16-15-18-5-8-20(33)9-6-18)23-3-1-2-4-24(23)30(38)35(28)21-10-12-22(36)13-11-21/h1-9,14,17,21-22,27-28,36H,10-13,15-16H2,(H,34,37)/t21?,22?,27-,28+/m1/s1
InChIKeyRHZUFZGTIDCPDB-WXQFCLCJSA-N
MW555.48 g/mol
LogP6.08
Rot. Bonds6

About (3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478911) has the molecular formula C30H29Cl2FN2O3 and a molecular weight of 555.48 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID59478911
Molecular FormulaC30H29Cl2FN2O3
Molecular Weight555.48 g/mol
Exact Mass554.15
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)[C@@H]1c2ccccc2C(=O)N(C2CCC(O)CC2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H29Cl2FN2O3/c31-19-7-14-25(26(32)17-19)28-27(29(37)34-16-15-18-5-8-20(33)9-6-18)23-3-1-2-4-24(23)30(38)35(28)21-10-12-22(36)13-11-21/h1-9,14,17,21-22,27-28,36H,10-13,15-16H2,(H,34,37)/t21?,22?,27-,28+/m1/s1
InChIKeyRHZUFZGTIDCPDB-WXQFCLCJSA-N
XLogP6.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478759
(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
(3R,4S)-2-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020648
N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030039
tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
CID 59478371
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 137390339

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 59478911) is (3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCCc1ccc(F)cc1)[C@@H]1c2ccccc2C(=O)N(C2CCC(O)CC2)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is RHZUFZGTIDCPDB-WXQFCLCJSA-N. The full InChI is InChI=1S/C30H29Cl2FN2O3/c31-19-7-14-25(26(32)17-19)28-27(29(37)34-16-15-18-5-8-20(33)9-6-18)23-3-1-2-4-24(23)30(38)35(28)21-10-12-22(36)13-11-21/h1-9,14,17,21-22,27-28,36H,10-13,15-16H2,(H,34,37)/t21?,22?,27-,28+/m1/s1.
What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 555.48 g/mol, XLogP of 6.08, 6 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)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).