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

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

(3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 137389822) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name	(3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID	137389822
Molecular Formula	C31H36N4O5S
Molecular Weight	576.72 g/mol
Exact Mass	576.24
IUPAC Name	(3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
SMILES	Cc1ccc([C@H]2[C@H](C(=O)NOCc3ccccn3)c3ccccc3C(=O)N2C2CCCC[C@@H]2NS(C)(=O)=O)c(C)c1
InChI	InChI=1S/C31H36N4O5S/c1-20-15-16-23(21(2)18-20)29-28(30(36)33-40-19-22-10-8-9-17-32-22)24-11-4-5-12-25(24)31(37)35(29)27-14-7-6-13-26(27)34-41(3,38)39/h4-5,8-12,15-18,26-29,34H,6-7,13-14,19H2,1-3H3,(H,33,36)/t26-,27?,28+,29-/m0/s1
InChIKey	CUPKMMKWRPOXGL-ZNBPAQNLSA-N
XLogP	4.09
TPSA	117.70 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.09
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-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 137389822) is (3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is Cc1ccc([C@H]2[C@H](C(=O)NOCc3ccccn3)c3ccccc3C(=O)N2C2CCCC[C@@H]2NS(C)(=O)=O)c(C)c1.

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

The InChIKey is CUPKMMKWRPOXGL-ZNBPAQNLSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-20-15-16-23(21(2)18-20)29-28(30(36)33-40-19-22-10-8-9-17-32-22)24-11-4-5-12-25(24)31(37)35(29)27-14-7-6-13-26(27)34-41(3,38)39/h4-5,8-12,15-18,26-29,34H,6-7,13-14,19H2,1-3H3,(H,33,36)/t26-,27?,28+,29-/m0/s1.

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

(3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 576.72 g/mol, XLogP of 4.09, 8 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-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 137389822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).