3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile

C36H23N3O2 — CID 163528682

About 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile

3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile (PubChem CID 163528682) has the molecular formula C36H23N3O2 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile
• PubChem CID: 163528682
• Molecular Formula: C36H23N3O2
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.18
• IUPAC Name: 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cc(C#N)ccc1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C36H23N3O2/c1-36(2)26-13-7-5-11-24(26)32-27(36)16-18-30-33(32)25-12-6-8-14-28(25)38(30)31-19-21(20-37)15-17-29(31)39-34(40)22-9-3-4-10-23(22)35(39)41/h3-19H,1-2H3
• InChIKey: DRBAIXRCECGCBZ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 66.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile?

The IUPAC name of 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile (CID 163528682) is 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile.

What is the SMILES notation for 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile?

The canonical SMILES for 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cc(C#N)ccc1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile?

The InChIKey is DRBAIXRCECGCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3O2/c1-36(2)26-13-7-5-11-24(26)32-27(36)16-18-30-33(32)25-12-6-8-14-28(25)38(30)31-19-21(20-37)15-17-29(31)39-34(40)22-9-3-4-10-23(22)35(39)41/h3-19H,1-2H3.

What are the key properties of 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile?

3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile has a molecular weight of 529.60 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-(1,3-dioxoisoindol-2-yl)benzonitrile is sourced from PubChem (CID 163528682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).