1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one

C27H30N6O — CID 46064475

About 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one

1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one (PubChem CID 46064475) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
• PubChem CID: 46064475
• Molecular Formula: C27H30N6O
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.25
• IUPAC Name: 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
• SMILES: CCC(C(=O)N1CCCN(c2nc3ccccc3c3nnc(C4CC4)n23)CC1)c1ccccc1
• InChI: InChI=1S/C27H30N6O/c1-2-21(19-9-4-3-5-10-19)26(34)31-15-8-16-32(18-17-31)27-28-23-12-7-6-11-22(23)25-30-29-24(33(25)27)20-13-14-20/h3-7,9-12,20-21H,2,8,13-18H2,1H3
• InChIKey: IHTIICSEEBLNAU-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 66.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

The IUPAC name of 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one (CID 46064475) is 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one.

What is the SMILES notation for 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

The canonical SMILES for 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCCN(c2nc3ccccc3c3nnc(C4CC4)n23)CC1)c1ccccc1.

What is the InChIKey of 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

The InChIKey is IHTIICSEEBLNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-2-21(19-9-4-3-5-10-19)26(34)31-15-8-16-32(18-17-31)27-28-23-12-7-6-11-22(23)25-30-29-24(33(25)27)20-13-14-20/h3-7,9-12,20-21H,2,8,13-18H2,1H3.

What are the key properties of 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one has a molecular weight of 454.58 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 46064475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).