(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

About (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118588005) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name	(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID	118588005
Molecular Formula	C28H29ClN4O4
Molecular Weight	521.02 g/mol
Exact Mass	520.19
IUPAC Name	(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILES	Cc1cnc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3O)[C@H]2c2ccc(Cl)cc2)cn1
InChI	InChI=1S/C28H29ClN4O4/c1-17-14-31-20(15-30-17)16-37-32-27(35)25-21-6-2-3-7-22(21)28(36)33(23-8-4-5-9-24(23)34)26(25)18-10-12-19(29)13-11-18/h2-3,6-7,10-15,23-26,34H,4-5,8-9,16H2,1H3,(H,32,35)/t23-,24-,25+,26-/m0/s1
InChIKey	DMWXKPKOTXTCRO-SSUZURRFSA-N
XLogP	4.27
TPSA	104.65 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.27
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-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 118588005) is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is Cc1cnc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3O)[C@H]2c2ccc(Cl)cc2)cn1.

What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is DMWXKPKOTXTCRO-SSUZURRFSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-17-14-31-20(15-30-17)16-37-32-27(35)25-21-6-2-3-7-22(21)28(36)33(23-8-4-5-9-24(23)34)26(25)18-10-12-19(29)13-11-18/h2-3,6-7,10-15,23-26,34H,4-5,8-9,16H2,1H3,(H,32,35)/t23-,24-,25+,26-/m0/s1.

What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 521.02 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118588005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).