(3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C29H32ClN5O2 — CID 11272336

About (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11272336) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 11272336
• Molecular Formula: C29H32ClN5O2
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.22
• IUPAC Name: (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C29H32ClN5O2/c30-23-11-9-20(10-12-23)17-26(33-28(36)25-18-21-5-1-2-6-22(21)19-32-25)29(37)35-15-13-34(14-16-35)27-8-4-3-7-24(27)31/h1-12,25-26,32H,13-19,31H2,(H,33,36)/t25-,26-/m1/s1
• InChIKey: DNBTYFIUBIQCSS-CLJLJLNGSA-N
• XLogP: 3.01
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11272336) is (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1.

What is the InChIKey of (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is DNBTYFIUBIQCSS-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c30-23-11-9-20(10-12-23)17-26(33-28(36)25-18-21-5-1-2-6-22(21)19-32-25)29(37)35-15-13-34(14-16-35)27-8-4-3-7-24(27)31/h1-12,25-26,32H,13-19,31H2,(H,33,36)/t25-,26-/m1/s1.

What are the key properties of (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 518.06 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11272336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).