N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C35H49ClN4O2 — CID 142941587

About N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 142941587) has the molecular formula C35H49ClN4O2 and a molecular weight of 593.26 g/mol. Its IUPAC name is N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 142941587
• Molecular Formula: C35H49ClN4O2
• Molecular Weight: 593.26 g/mol
• Exact Mass: 592.35
• IUPAC Name: N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C35H49ClN4O2/c1-34(2,3)39-33(42)35(28-11-5-4-6-12-28)17-19-40(20-18-35)24-30(21-25-13-15-29(36)16-14-25)38-32(41)31-22-26-9-7-8-10-27(26)23-37-31/h7-10,13-16,28,30-31,37H,4-6,11-12,17-24H2,1-3H3,(H,38,41)(H,39,42)/t30-,31?/m1/s1
• InChIKey: IXMZFXHMGALHAJ-PBBFAOSKSA-N
• XLogP: 5.66
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.26
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 142941587) is N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1.

What is the InChIKey of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is IXMZFXHMGALHAJ-PBBFAOSKSA-N. The full InChI is InChI=1S/C35H49ClN4O2/c1-34(2,3)39-33(42)35(28-11-5-4-6-12-28)17-19-40(20-18-35)24-30(21-25-13-15-29(36)16-14-25)38-32(41)31-22-26-9-7-8-10-27(26)23-37-31/h7-10,13-16,28,30-31,37H,4-6,11-12,17-24H2,1-3H3,(H,38,41)(H,39,42)/t30-,31?/m1/s1.

What are the key properties of N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 593.26 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 142941587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).