16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C22H18N4O — CID 4149534

IUPAC16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCc1ccc(O)c(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)c1
InChIInChI=1S/C22H18N4O/c1-13-9-10-20(27)18(11-13)25-21-15-6-4-5-14(15)16(12-23)22-24-17-7-2-3-8-19(17)26(21)22/h2-3,7-11,25,27H,4-6H2,1H3
InChIKeyRXWXYQBUCQFNJE-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.61
Rot. Bonds2

About 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 4149534) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID4149534
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCc1ccc(O)c(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)c1
InChIInChI=1S/C22H18N4O/c1-13-9-10-20(27)18(11-13)25-21-15-6-4-5-14(15)16(12-23)22-24-17-7-2-3-8-19(17)26(21)22/h2-3,7-11,25,27H,4-6H2,1H3
InChIKeyRXWXYQBUCQFNJE-UHFFFAOYSA-N
XLogP4.61
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 4149534) is 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is Cc1ccc(O)c(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)c1.
What is the InChIKey of 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is RXWXYQBUCQFNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c1-13-9-10-20(27)18(11-13)25-21-15-6-4-5-14(15)16(12-23)22-24-17-7-2-3-8-19(17)26(21)22/h2-3,7-11,25,27H,4-6H2,1H3.
What are the key properties of 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-hydroxy-5-methylanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 4149534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).