acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane

C28H29N5O — CID 145160475

About acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane

acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane (PubChem CID 145160475) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane.

Molecular Properties

• Compound Name: acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane
• PubChem CID: 145160475
• Molecular Formula: C28H29N5O
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.24
• IUPAC Name: acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane
• SMILES: C#C.C1=CCNC(C2=NCc3c(-c4cnco4)ncn3-c3ccc(C45CC(C4)C5)cc32)=C1.CC
• InChI: InChI=1S/C24H21N5O.C2H6.C2H2/c1-2-6-26-18(3-1)22-17-7-16(24-8-15(9-24)10-24)4-5-19(17)29-13-28-23(20(29)11-27-22)21-12-25-14-30-21;2*1-2/h1-5,7,12-15,26H,6,8-11H2;1-2H3;1-2H
• InChIKey: IYJVMZLJTMTNRR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 68.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane?

The IUPAC name of acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane (CID 145160475) is acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane.

What is the SMILES notation for acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane?

The canonical SMILES for acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane is C#C.C1=CCNC(C2=NCc3c(-c4cnco4)ncn3-c3ccc(C45CC(C4)C5)cc32)=C1.CC.

What is the InChIKey of acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane?

The InChIKey is IYJVMZLJTMTNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O.C2H6.C2H2/c1-2-6-26-18(3-1)22-17-7-16(24-8-15(9-24)10-24)4-5-19(17)29-13-28-23(20(29)11-27-22)21-12-25-14-30-21;2*1-2/h1-5,7,12-15,26H,6,8-11H2;1-2H3;1-2H.

What are the key properties of acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane?

acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane has a molecular weight of 451.57 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(1,2-dihydropyridin-6-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;ethane is sourced from PubChem (CID 145160475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).