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

C32H37ClN6O3 — CID 173136050

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

N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 173136050) has the molecular formula C32H37ClN6O3 and a molecular weight of 589.14 g/mol. Its IUPAC name is N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
• PubChem CID: 173136050
• Molecular Formula: C32H37ClN6O3
• Molecular Weight: 589.14 g/mol
• Exact Mass: 588.26
• IUPAC Name: N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
• SMILES: NCCNC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2NCCc3ccccc32)CC1
• InChI: InChI=1S/C32H37ClN6O3/c33-24-11-9-22(10-12-24)21-27(37-31(41)29-25-6-2-1-5-23(25)13-15-35-29)32(42)39-19-17-38(18-20-39)28-8-4-3-7-26(28)30(40)36-16-14-34/h1-12,27,29,35H,13-21,34H2,(H,36,40)(H,37,41)/t27-,29?/m1/s1
• InChIKey: MMLOKJITJQCKLD-SCBLGKRXSA-N
• XLogP: 2.29
• TPSA: 119.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.14
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 173136050) is N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

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

The canonical SMILES for N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is NCCNC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2NCCc3ccccc32)CC1.

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

The InChIKey is MMLOKJITJQCKLD-SCBLGKRXSA-N. The full InChI is InChI=1S/C32H37ClN6O3/c33-24-11-9-22(10-12-24)21-27(37-31(41)29-25-6-2-1-5-23(25)13-15-35-29)32(42)39-19-17-38(18-20-39)28-8-4-3-7-26(28)30(40)36-16-14-34/h1-12,27,29,35H,13-21,34H2,(H,36,40)(H,37,41)/t27-,29?/m1/s1.

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

N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 589.14 g/mol, XLogP of 2.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 173136050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).