(3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

C31H35N3O5 — CID 137389819

About (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 137389819) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 137389819
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc([C@H]2[C@H](C(=O)NOCc3ccccc3)c3ccccc3C(=O)N2C2CCCC[C@H]2N)c(OC)c1
• InChI: InChI=1S/C31H35N3O5/c1-37-21-16-17-24(27(18-21)38-2)29-28(30(35)33-39-19-20-10-4-3-5-11-20)22-12-6-7-13-23(22)31(36)34(29)26-15-9-8-14-25(26)32/h3-7,10-13,16-18,25-26,28-29H,8-9,14-15,19,32H2,1-2H3,(H,33,35)/t25-,26?,28-,29+/m1/s1
• InChIKey: UELBPCYTUIGZHE-NLJJLZQHSA-N
• XLogP: 4.50
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (CID 137389819) is (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@H](C(=O)NOCc3ccccc3)c3ccccc3C(=O)N2C2CCCC[C@H]2N)c(OC)c1.

What is the InChIKey of (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is UELBPCYTUIGZHE-NLJJLZQHSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-37-21-16-17-24(27(18-21)38-2)29-28(30(35)33-39-19-20-10-4-3-5-11-20)22-12-6-7-13-23(22)31(36)34(29)26-15-9-8-14-25(26)32/h3-7,10-13,16-18,25-26,28-29H,8-9,14-15,19,32H2,1-2H3,(H,33,35)/t25-,26?,28-,29+/m1/s1.

What are the key properties of (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 137389819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).