N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide

C36H50N4O2 — CID 71206314

About N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide

N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide (PubChem CID 71206314) has the molecular formula C36H50N4O2 and a molecular weight of 570.82 g/mol. Its IUPAC name is N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide
• PubChem CID: 71206314
• Molecular Formula: C36H50N4O2
• Molecular Weight: 570.82 g/mol
• Exact Mass: 570.39
• IUPAC Name: N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide
• SMILES: Cc1ccc2c(c1)N(c1ccc(NC(=O)CC(C)C)cc1)C(=O)N(C1CCCCCCCCC1)N=C2C1CCCCC1
• InChI: InChI=1S/C36H50N4O2/c1-26(2)24-34(41)37-29-19-21-30(22-20-29)39-33-25-27(3)18-23-32(33)35(28-14-10-9-11-15-28)38-40(36(39)42)31-16-12-7-5-4-6-8-13-17-31/h18-23,25-26,28,31H,4-17,24H2,1-3H3,(H,37,41)
• InChIKey: BVLNHCLWNIUWSG-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.82
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide?

The IUPAC name of N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide (CID 71206314) is N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide.

What is the SMILES notation for N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide?

The canonical SMILES for N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide is Cc1ccc2c(c1)N(c1ccc(NC(=O)CC(C)C)cc1)C(=O)N(C1CCCCCCCCC1)N=C2C1CCCCC1.

What is the InChIKey of N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide?

The InChIKey is BVLNHCLWNIUWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O2/c1-26(2)24-34(41)37-29-19-21-30(22-20-29)39-33-25-27(3)18-23-32(33)35(28-14-10-9-11-15-28)38-40(36(39)42)31-16-12-7-5-4-6-8-13-17-31/h18-23,25-26,28,31H,4-17,24H2,1-3H3,(H,37,41).

What are the key properties of N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide?

N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide has a molecular weight of 570.82 g/mol, XLogP of 9.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 71206314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).