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

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

(3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 137390334) has the molecular formula C30H29Cl2N3O5 and a molecular weight of 582.48 g/mol. Its IUPAC name is (3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name	(3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID	137390334
Molecular Formula	C30H29Cl2N3O5
Molecular Weight	582.48 g/mol
Exact Mass	581.15
IUPAC Name	(3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILES	NC(=O)c1ccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCCC3O)[C@H]2c2ccc(Cl)cc2Cl)cc1
InChI	InChI=1S/C30H29Cl2N3O5/c31-19-13-14-22(23(32)15-19)27-26(29(38)34-40-16-17-9-11-18(12-10-17)28(33)37)20-5-1-2-6-21(20)30(39)35(27)24-7-3-4-8-25(24)36/h1-2,5-6,9-15,24-27,36H,3-4,7-8,16H2,(H2,33,37)(H,34,38)/t24-,25?,26+,27-/m0/s1
InChIKey	MBEGYFZMPPQQJQ-GVHXVUGQSA-N
XLogP	4.92
TPSA	121.96 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 137390334) is (3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is NC(=O)c1ccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCCC3O)[C@H]2c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is MBEGYFZMPPQQJQ-GVHXVUGQSA-N. The full InChI is InChI=1S/C30H29Cl2N3O5/c31-19-13-14-22(23(32)15-19)27-26(29(38)34-40-16-17-9-11-18(12-10-17)28(33)37)20-5-1-2-6-21(20)30(39)35(27)24-7-3-4-8-25(24)36/h1-2,5-6,9-15,24-27,36H,3-4,7-8,16H2,(H2,33,37)(H,34,38)/t24-,25?,26+,27-/m0/s1.

What are the key properties of (3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 582.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 137390334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).