(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide

C29H29Cl2N3O3 — CID 59478991

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(NC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl)c1ccccn1
InChIInChI=1S/C29H29Cl2N3O3/c1-17(23-10-6-7-15-32-23)33-28(36)26-19-8-2-3-9-20(19)29(37)34(24-11-4-5-12-25(24)35)27(26)21-14-13-18(30)16-22(21)31/h2-3,6-10,13-17,24-27,35H,4-5,11-12H2,1H3,(H,33,36)/t17?,24-,25-,26+,27-/m0/s1
InChIKeyJMKSRPPFHYINHU-MERZNDCFSA-N
MW538.48 g/mol
LogP5.85
Rot. Bonds5

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478991) has the molecular formula C29H29Cl2N3O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID59478991
Molecular FormulaC29H29Cl2N3O3
Molecular Weight538.48 g/mol
Exact Mass537.16
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(NC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl)c1ccccn1
InChIInChI=1S/C29H29Cl2N3O3/c1-17(23-10-6-7-15-32-23)33-28(36)26-19-8-2-3-9-20(19)29(37)34(24-11-4-5-12-25(24)35)27(26)21-14-13-18(30)16-22(21)31/h2-3,6-10,13-17,24-27,35H,4-5,11-12H2,1H3,(H,33,36)/t17?,24-,25-,26+,27-/m0/s1
InChIKeyJMKSRPPFHYINHU-MERZNDCFSA-N
XLogP5.85
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 59478991) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is CC(NC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl)c1ccccn1.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JMKSRPPFHYINHU-MERZNDCFSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3/c1-17(23-10-6-7-15-32-23)33-28(36)26-19-8-2-3-9-20(19)29(37)34(24-11-4-5-12-25(24)35)27(26)21-14-13-18(30)16-22(21)31/h2-3,6-10,13-17,24-27,35H,4-5,11-12H2,1H3,(H,33,36)/t17?,24-,25-,26+,27-/m0/s1.
What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 538.48 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(1-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).