N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C28H36N4O2 — CID 42941746

About N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 42941746) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
• PubChem CID: 42941746
• Molecular Formula: C28H36N4O2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.28
• IUPAC Name: N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
• SMILES: CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(-c2cn3c(n2)CCC3)cc1
• InChI: InChI=1S/C28H36N4O2/c1-17(2)25(31-27(34)28-13-18-10-19(14-28)12-20(11-18)15-28)26(33)29-22-7-5-21(6-8-22)23-16-32-9-3-4-24(32)30-23/h5-8,16-20,25H,3-4,9-15H2,1-2H3,(H,29,33)(H,31,34)
• InChIKey: OUJVDGXRSAVTOS-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?

The IUPAC name of N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 42941746) is N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(-c2cn3c(n2)CCC3)cc1.

What is the InChIKey of N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?

The InChIKey is OUJVDGXRSAVTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-17(2)25(31-27(34)28-13-18-10-19(14-28)12-20(11-18)15-28)26(33)29-22-7-5-21(6-8-22)23-16-32-9-3-4-24(32)30-23/h5-8,16-20,25H,3-4,9-15H2,1-2H3,(H,29,33)(H,31,34).

What are the key properties of N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?

N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 42941746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).