5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile

C32H16N4O — CID 118398217

About 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile

5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile (PubChem CID 118398217) has the molecular formula C32H16N4O and a molecular weight of 472.51 g/mol. Its IUPAC name is 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile
• PubChem CID: 118398217
• Molecular Formula: C32H16N4O
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.13
• IUPAC Name: 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(-c2cc3oc4cc(-c5cncc(C#N)c5)c5ccccc5c4c3c3ccccc23)c1
• InChI: InChI=1S/C32H16N4O/c33-13-19-9-21(17-35-15-19)27-11-29-31(25-7-3-1-5-23(25)27)32-26-8-4-2-6-24(26)28(12-30(32)37-29)22-10-20(14-34)16-36-18-22/h1-12,15-18H
• InChIKey: ORMQQPZNXQWBMJ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 86.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile?

The IUPAC name of 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile (CID 118398217) is 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile?

The canonical SMILES for 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile is N#Cc1cncc(-c2cc3oc4cc(-c5cncc(C#N)c5)c5ccccc5c4c3c3ccccc23)c1.

What is the InChIKey of 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile?

The InChIKey is ORMQQPZNXQWBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4O/c33-13-19-9-21(17-35-15-19)27-11-29-31(25-7-3-1-5-23(25)27)32-26-8-4-2-6-24(26)28(12-30(32)37-29)22-10-20(14-34)16-36-18-22/h1-12,15-18H.

What are the key properties of 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile?

5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile has a molecular weight of 472.51 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile is sourced from PubChem (CID 118398217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).