(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

About (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89030183) has the molecular formula C28H30ClN5O5S and a molecular weight of 584.10 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name	(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID	89030183
Molecular Formula	C28H30ClN5O5S
Molecular Weight	584.10 g/mol
Exact Mass	583.17
IUPAC Name	(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
SMILES	CS(=O)(=O)N[C@H]1CCCCC1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cnccn2)[C@@H]1c1ccc(Cl)cc1
InChI	InChI=1S/C28H30ClN5O5S/c1-40(37,38)33-23-8-4-5-9-24(23)34-26(18-10-12-19(29)13-11-18)25(21-6-2-3-7-22(21)28(34)36)27(35)32-39-17-20-16-30-14-15-31-20/h2-3,6-7,10-16,23-26,33H,4-5,8-9,17H2,1H3,(H,32,35)/t23-,24?,25+,26-/m0/s1
InChIKey	USNFBKXSQNKNMN-QKYIYPHDSA-N
XLogP	3.52
TPSA	130.59 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 89030183) is (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCCC1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cnccn2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is USNFBKXSQNKNMN-QKYIYPHDSA-N. The full InChI is InChI=1S/C28H30ClN5O5S/c1-40(37,38)33-23-8-4-5-9-24(23)34-26(18-10-12-19(29)13-11-18)25(21-6-2-3-7-22(21)28(34)36)27(35)32-39-17-20-16-30-14-15-31-20/h2-3,6-7,10-16,23-26,33H,4-5,8-9,17H2,1H3,(H,32,35)/t23-,24?,25+,26-/m0/s1.

What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 584.10 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89030183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).