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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[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
SMILESN#Cc1cncc(-c2cc3oc4cc(-c5cncc(C#N)c5)c5ccccc5c4c3c3ccccc23)c1
InChIInChI=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
InChIKeyORMQQPZNXQWBMJ-UHFFFAOYSA-N
MW472.51 g/mol
LogP7.76
Rot. Bonds2

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 Name5-[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 CID118398217
Molecular FormulaC32H16N4O
Molecular Weight472.51 g/mol
Exact Mass472.13
IUPAC Name5-[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
SMILESN#Cc1cncc(-c2cc3oc4cc(-c5cncc(C#N)c5)c5ccccc5c4c3c3ccccc23)c1
InChIInChI=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
InChIKeyORMQQPZNXQWBMJ-UHFFFAOYSA-N
XLogP7.76
TPSA86.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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).

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