pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide

C21H15NO — CID 2826750

IUPACpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide
SMILESNC(=O)c1ccc2c(c1)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H15NO/c22-21(23)12-9-10-17-18(11-12)20-15-7-3-1-5-13(15)19(17)14-6-2-4-8-16(14)20/h1-11,19-20H,(H2,22,23)
InChIKeyJJKXFBVCFPOXFQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.77
Rot. Bonds1

About pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide

pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide (PubChem CID 2826750) has the molecular formula C21H15NO and a molecular weight of 297.36 g/mol. Its IUPAC name is pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide.

Molecular Properties

Compound Namepentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide
PubChem CID2826750
Molecular FormulaC21H15NO
Molecular Weight297.36 g/mol
Exact Mass297.12
IUPAC Namepentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide
SMILESNC(=O)c1ccc2c(c1)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H15NO/c22-21(23)12-9-10-17-18(11-12)20-15-7-3-1-5-13(15)19(17)14-6-2-4-8-16(14)20/h1-11,19-20H,(H2,22,23)
InChIKeyJJKXFBVCFPOXFQ-UHFFFAOYSA-N
XLogP3.77
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide?
The IUPAC name of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide (CID 2826750) is pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide.
What is the SMILES notation for pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide?
The canonical SMILES for pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide is NC(=O)c1ccc2c(c1)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide?
The InChIKey is JJKXFBVCFPOXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO/c22-21(23)12-9-10-17-18(11-12)20-15-7-3-1-5-13(15)19(17)14-6-2-4-8-16(14)20/h1-11,19-20H,(H2,22,23).
What are the key properties of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide?
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide is sourced from PubChem (CID 2826750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).