4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile

C39H20N4O2 — CID 166096631

About 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile

4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile (PubChem CID 166096631) has the molecular formula C39H20N4O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile
• PubChem CID: 166096631
• Molecular Formula: C39H20N4O2
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.16
• IUPAC Name: 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc3c(=O)n4c(=O)c5cc(-c6ccc7c(c6)c6cccc8c9ccccc9n7c86)ccc5n4c23)cc1
• InChI: InChI=1S/C39H20N4O2/c40-21-22-11-13-23(14-12-22)26-6-3-9-30-37(26)42-35-18-16-25(20-32(35)39(45)43(42)38(30)44)24-15-17-34-31(19-24)29-8-4-7-28-27-5-1-2-10-33(27)41(34)36(28)29/h1-20H
• InChIKey: GAMDMSJWYNLZER-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 71.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile?

The IUPAC name of 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile (CID 166096631) is 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile.

What is the SMILES notation for 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile?

The canonical SMILES for 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile is N#Cc1ccc(-c2cccc3c(=O)n4c(=O)c5cc(-c6ccc7c(c6)c6cccc8c9ccccc9n7c86)ccc5n4c23)cc1.

What is the InChIKey of 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile?

The InChIKey is GAMDMSJWYNLZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20N4O2/c40-21-22-11-13-23(14-12-22)26-6-3-9-30-37(26)42-35-18-16-25(20-32(35)39(45)43(42)38(30)44)24-15-17-34-31(19-24)29-8-4-7-28-27-5-1-2-10-33(27)41(34)36(28)29/h1-20H.

What are the key properties of 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile?

4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile has a molecular weight of 576.62 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-10,12-dioxoindazolo[1,2-a]indazol-6-yl]benzonitrile is sourced from PubChem (CID 166096631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).