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

C30H17N3O — CID 146542739

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

4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile (PubChem CID 146542739) has the molecular formula C30H17N3O and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile
• PubChem CID: 146542739
• Molecular Formula: C30H17N3O
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.14
• IUPAC Name: 4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile
• SMILES: N#Cc1cc(-c2ccccc2-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)ccn1
• InChI: InChI=1S/C30H17N3O/c31-18-20-17-19(15-16-32-20)21-7-1-4-10-24(21)33-25-11-5-2-8-22(25)29-26(33)13-14-28-30(29)23-9-3-6-12-27(23)34-28/h1-17H
• InChIKey: WQCZMVSFRUHTOM-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 54.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile (CID 146542739) is 4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile.

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

The canonical SMILES for 4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile is N#Cc1cc(-c2ccccc2-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)ccn1.

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

The InChIKey is WQCZMVSFRUHTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N3O/c31-18-20-17-19(15-16-32-20)21-7-1-4-10-24(21)33-25-11-5-2-8-22(25)29-26(33)13-14-28-30(29)23-9-3-6-12-27(23)34-28/h1-17H.

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

4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile has a molecular weight of 435.49 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 146542739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).