(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89098250) has the molecular formula C30H27Cl2N3O6 and a molecular weight of 596.47 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name	(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID	89098250
Molecular Formula	C30H27Cl2N3O6
Molecular Weight	596.47 g/mol
Exact Mass	595.13
IUPAC Name	(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide
SMILES	O=NC(=O)c1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3O)[C@H]2c2ccc(Cl)cc2Cl)c1
InChI	InChI=1S/C30H27Cl2N3O6/c31-19-12-13-22(23(32)15-19)27-26(29(38)34-41-16-17-6-5-7-18(14-17)28(37)33-40)20-8-1-2-9-21(20)30(39)35(27)24-10-3-4-11-25(24)36/h1-2,5-9,12-15,24-27,36H,3-4,10-11,16H2,(H,34,38)/t24-,25-,26+,27-/m0/s1
InChIKey	HNMXYKPTYDNNHB-NFGXINMFSA-N
XLogP	5.73
TPSA	125.37 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide (CID 89098250) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-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-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide is O=NC(=O)c1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3O)[C@H]2c2ccc(Cl)cc2Cl)c1.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is HNMXYKPTYDNNHB-NFGXINMFSA-N. The full InChI is InChI=1S/C30H27Cl2N3O6/c31-19-12-13-22(23(32)15-19)27-26(29(38)34-41-16-17-6-5-7-18(14-17)28(37)33-40)20-8-1-2-9-21(20)30(39)35(27)24-10-3-4-11-25(24)36/h1-2,5-9,12-15,24-27,36H,3-4,10-11,16H2,(H,34,38)/t24-,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-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 596.47 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89098250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).