(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

C34H39N3O4 — CID 94850141

About (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 94850141) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 94850141
• Molecular Formula: C34H39N3O4
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.29
• IUPAC Name: (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1ccc([C@H]2[C@@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1
• InChI: InChI=1S/C34H39N3O4/c1-40-27-16-12-24(13-17-27)32-31(29-10-6-7-11-30(29)33(38)37(32)26-8-4-3-5-9-26)34(39)36-22-20-35(21-23-36)25-14-18-28(41-2)19-15-25/h6-7,10-19,26,31-32H,3-5,8-9,20-23H2,1-2H3/t31-,32-/m0/s1
• InChIKey: DVPRWLYYKMFYMT-ACHIHNKUSA-N
• XLogP: 5.67
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (CID 94850141) is (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is COc1ccc([C@H]2[C@@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1.

What is the InChIKey of (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is DVPRWLYYKMFYMT-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-40-27-16-12-24(13-17-27)32-31(29-10-6-7-11-30(29)33(38)37(32)26-8-4-3-5-9-26)34(39)36-22-20-35(21-23-36)25-14-18-28(41-2)19-15-25/h6-7,10-19,26,31-32H,3-5,8-9,20-23H2,1-2H3/t31-,32-/m0/s1.

What are the key properties of (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 553.70 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 94850141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).