N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C36H41ClN4O3 — CID 10484381

About N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 10484381) has the molecular formula C36H41ClN4O3 and a molecular weight of 613.20 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 10484381
• Molecular Formula: C36H41ClN4O3
• Molecular Weight: 613.20 g/mol
• Exact Mass: 612.29
• IUPAC Name: N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: O=C(N[C@@H](CC(=O)N1CCC(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)C1Cc2ccccc2CN1
• InChI: InChI=1S/C36H41ClN4O3/c37-30-13-11-25(12-14-30)20-31(39-36(44)33-21-27-6-1-2-7-28(27)23-38-33)22-35(43)40-18-15-26(16-19-40)32-9-4-3-8-29(32)24-41-17-5-10-34(41)42/h1-4,6-9,11-14,26,31,33,38H,5,10,15-24H2,(H,39,44)/t31-,33?/m1/s1
• InChIKey: CLUYMVFLTRNIRG-GWLFDFPQSA-N
• XLogP: 5.00
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.20
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 10484381) is N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@@H](CC(=O)N1CCC(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)C1Cc2ccccc2CN1.

What is the InChIKey of N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is CLUYMVFLTRNIRG-GWLFDFPQSA-N. The full InChI is InChI=1S/C36H41ClN4O3/c37-30-13-11-25(12-14-30)20-31(39-36(44)33-21-27-6-1-2-7-28(27)23-38-33)22-35(43)40-18-15-26(16-19-40)32-9-4-3-8-29(32)24-41-17-5-10-34(41)42/h1-4,6-9,11-14,26,31,33,38H,5,10,15-24H2,(H,39,44)/t31-,33?/m1/s1.

What are the key properties of N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 613.20 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(4-chlorophenyl)-4-oxo-4-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 10484381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).