10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile

C22H18N4O — CID 163829959

IUPAC10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile
SMILESN#Cc1c(N2CCCCC2)nc2ccc(N)c3c2c1-c1ccccc1C3=O
InChIInChI=1S/C22H18N4O/c23-12-15-18-13-6-2-3-7-14(13)21(27)19-16(24)8-9-17(20(18)19)25-22(15)26-10-4-1-5-11-26/h2-3,6-9H,1,4-5,10-11,24H2
InChIKeyOCVLRWGGFHJUBR-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.89
Rot. Bonds1

About 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile

10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile (PubChem CID 163829959) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile.

Molecular Properties

Compound Name10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile
PubChem CID163829959
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile
SMILESN#Cc1c(N2CCCCC2)nc2ccc(N)c3c2c1-c1ccccc1C3=O
InChIInChI=1S/C22H18N4O/c23-12-15-18-13-6-2-3-7-14(13)21(27)19-16(24)8-9-17(20(18)19)25-22(15)26-10-4-1-5-11-26/h2-3,6-9H,1,4-5,10-11,24H2
InChIKeyOCVLRWGGFHJUBR-UHFFFAOYSA-N
XLogP3.89
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile?
The IUPAC name of 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile (CID 163829959) is 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile.
What is the SMILES notation for 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile?
The canonical SMILES for 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile is N#Cc1c(N2CCCCC2)nc2ccc(N)c3c2c1-c1ccccc1C3=O.
What is the InChIKey of 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile?
The InChIKey is OCVLRWGGFHJUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c23-12-15-18-13-6-2-3-7-14(13)21(27)19-16(24)8-9-17(20(18)19)25-22(15)26-10-4-1-5-11-26/h2-3,6-9H,1,4-5,10-11,24H2.
What are the key properties of 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile?
10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-8-oxo-15-piperidin-1-yl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-16-carbonitrile is sourced from PubChem (CID 163829959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).