5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile

C31H17N3O — CID 118397208

About 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile

5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 118397208) has the molecular formula C31H17N3O and a molecular weight of 447.50 g/mol. Its IUPAC name is 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile
• PubChem CID: 118397208
• Molecular Formula: C31H17N3O
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.14
• IUPAC Name: 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(-c2cccc(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)n2)c1
• InChI: InChI=1S/C31H17N3O/c32-16-19-14-21(18-33-17-19)26-10-5-11-27(34-26)25-15-29-31(24-9-4-3-8-23(24)25)30-22-7-2-1-6-20(22)12-13-28(30)35-29/h1-15,17-18H
• InChIKey: ZWCQUIAAMMYELE-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile (CID 118397208) is 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile is N#Cc1cncc(-c2cccc(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)n2)c1.

What is the InChIKey of 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile?

The InChIKey is ZWCQUIAAMMYELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N3O/c32-16-19-14-21(18-33-17-19)26-10-5-11-27(34-26)25-15-29-31(24-9-4-3-8-23(24)25)30-22-7-2-1-6-20(22)12-13-28(30)35-29/h1-15,17-18H.

What are the key properties of 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile?

5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 447.50 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118397208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).