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

C34H42ClN5O2 — CID 11157584

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylaminomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11157584) has the molecular formula C34H42ClN5O2 and a molecular weight of 588.20 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylaminomethyl)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-(diethylaminomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 11157584
• Molecular Formula: C34H42ClN5O2
• Molecular Weight: 588.20 g/mol
• Exact Mass: 587.30
• IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylaminomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CCN(CC)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C34H42ClN5O2/c1-3-38(4-2)24-28-11-7-8-12-32(28)39-17-19-40(20-18-39)34(42)31(21-25-13-15-29(35)16-14-25)37-33(41)30-22-26-9-5-6-10-27(26)23-36-30/h5-16,30-31,36H,3-4,17-24H2,1-2H3,(H,37,41)/t30-,31-/m1/s1
• InChIKey: ZVLYIDBICZMRIN-FIRIVFDPSA-N
• XLogP: 4.27
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.20
LogP ≤ 5	4.27
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-(diethylaminomethyl)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-(diethylaminomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11157584) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylaminomethyl)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-(diethylaminomethyl)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-(diethylaminomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCN(CC)Cc1ccccc1N1CCN(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-(diethylaminomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is ZVLYIDBICZMRIN-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H42ClN5O2/c1-3-38(4-2)24-28-11-7-8-12-32(28)39-17-19-40(20-18-39)34(42)31(21-25-13-15-29(35)16-14-25)37-33(41)30-22-26-9-5-6-10-27(26)23-36-30/h5-16,30-31,36H,3-4,17-24H2,1-2H3,(H,37,41)/t30-,31-/m1/s1.

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylaminomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 588.20 g/mol, XLogP of 4.27, 10 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-(diethylaminomethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11157584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).