(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C34H40ClN5O2 — CID 11421919

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11421919) has the molecular formula C34H40ClN5O2 and a molecular weight of 586.18 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 11421919
• Molecular Formula: C34H40ClN5O2
• Molecular Weight: 586.18 g/mol
• Exact Mass: 585.29
• IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCC2)CC1)[C@H]1Cc2ccccc2CN1
• InChI: InChI=1S/C34H40ClN5O2/c35-29-13-11-25(12-14-29)21-31(37-33(41)30-22-26-7-1-2-8-27(26)23-36-30)34(42)40-19-17-39(18-20-40)32-10-4-3-9-28(32)24-38-15-5-6-16-38/h1-4,7-14,30-31,36H,5-6,15-24H2,(H,37,41)/t30-,31-/m1/s1
• InChIKey: JOOPNFJVFRUCMV-FIRIVFDPSA-N
• XLogP: 4.03
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.18
LogP ≤ 5	4.03
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-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11421919) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

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

The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCC2)CC1)[C@H]1Cc2ccccc2CN1.

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

The InChIKey is JOOPNFJVFRUCMV-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H40ClN5O2/c35-29-13-11-25(12-14-29)21-31(37-33(41)30-22-26-7-1-2-8-27(26)23-36-30)34(42)40-19-17-39(18-20-40)32-10-4-3-9-28(32)24-38-15-5-6-16-38/h1-4,7-14,30-31,36H,5-6,15-24H2,(H,37,41)/t30-,31-/m1/s1.

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 586.18 g/mol, XLogP of 4.03, 8 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-oxo-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11421919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).