N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C36H39ClN6O4 — CID 76732463

About N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 76732463) has the molecular formula C36H39ClN6O4 and a molecular weight of 655.20 g/mol. Its IUPAC name is N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
• PubChem CID: 76732463
• Molecular Formula: C36H39ClN6O4
• Molecular Weight: 655.20 g/mol
• Exact Mass: 654.27
• IUPAC Name: N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
• SMILES: COc1ccc(CC(NC(=O)CCc2cnc[nH]2)C(=O)N2CCC3(CC2)C(=O)N(Cc2ccc(Cl)cc2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C36H39ClN6O4/c1-47-31-14-9-26(10-15-31)21-32(40-33(44)16-13-29-22-38-24-39-29)34(45)41-19-17-36(18-20-41)35(46)42(23-27-7-11-28(37)12-8-27)25-43(36)30-5-3-2-4-6-30/h2-12,14-15,22,24,32H,13,16-21,23,25H2,1H3,(H,38,39)(H,40,44)
• InChIKey: QDSYLIKCQUJDSF-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.20
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The IUPAC name of N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 76732463) is N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

What is the SMILES notation for N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The canonical SMILES for N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is COc1ccc(CC(NC(=O)CCc2cnc[nH]2)C(=O)N2CCC3(CC2)C(=O)N(Cc2ccc(Cl)cc2)CN3c2ccccc2)cc1.

What is the InChIKey of N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The InChIKey is QDSYLIKCQUJDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN6O4/c1-47-31-14-9-26(10-15-31)21-32(40-33(44)16-13-29-22-38-24-39-29)34(45)41-19-17-36(18-20-41)35(46)42(23-27-7-11-28(37)12-8-27)25-43(36)30-5-3-2-4-6-30/h2-12,14-15,22,24,32H,13,16-21,23,25H2,1H3,(H,38,39)(H,40,44).

What are the key properties of N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 655.20 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 76732463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).