N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C34H36N4O4 — CID 91588216

About N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 91588216) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 91588216
• Molecular Formula: C34H36N4O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.27
• IUPAC Name: N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2N(C(=O)c3cccc(Oc4ccccc4)c3)CCC21C
• InChI: InChI=1S/C34H36N4O4/c1-33(2,3)29(36-30(39)27-20-22-11-8-9-16-26(22)35-27)32(41)38-21-28-34(38,4)17-18-37(28)31(40)23-12-10-15-25(19-23)42-24-13-6-5-7-14-24/h5-16,19-20,28-29,35H,17-18,21H2,1-4H3,(H,36,39)
• InChIKey: BSVWRKCPONWBPA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 91588216) is N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2N(C(=O)c3cccc(Oc4ccccc4)c3)CCC21C.

What is the InChIKey of N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is BSVWRKCPONWBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-33(2,3)29(36-30(39)27-20-22-11-8-9-16-26(22)35-27)32(41)38-21-28-34(38,4)17-18-37(28)31(40)23-12-10-15-25(19-23)42-24-13-6-5-7-14-24/h5-16,19-20,28-29,35H,17-18,21H2,1-4H3,(H,36,39).

What are the key properties of N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-[5-methyl-2-(3-phenoxybenzoyl)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 91588216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).