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

C31H36ClN5O2 — CID 11364802

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylamino)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11364802) has the molecular formula C31H36ClN5O2 and a molecular weight of 546.12 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylamino)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylamino)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 11364802
• Molecular Formula: C31H36ClN5O2
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.26
• IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylamino)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CN(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C31H36ClN5O2/c1-35(2)28-9-5-6-10-29(28)36-15-17-37(18-16-36)31(39)27(19-22-11-13-25(32)14-12-22)34-30(38)26-20-23-7-3-4-8-24(23)21-33-26/h3-14,26-27,33H,15-21H2,1-2H3,(H,34,38)/t26-,27-/m1/s1
• InChIKey: XMOCVPSWQDPRQG-KAYWLYCHSA-N
• XLogP: 3.50
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.12
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylamino)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11364802) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylamino)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

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

The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylamino)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1.

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

The InChIKey is XMOCVPSWQDPRQG-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H36ClN5O2/c1-35(2)28-9-5-6-10-29(28)36-15-17-37(18-16-36)31(39)27(19-22-11-13-25(32)14-12-22)34-30(38)26-20-23-7-3-4-8-24(23)21-33-26/h3-14,26-27,33H,15-21H2,1-2H3,(H,34,38)/t26-,27-/m1/s1.

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylamino)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 546.12 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylamino)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11364802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).