17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C26H17ClN6O — CID 6890099

IUPAC17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1nc2c(c(=O)n1-c1ccccc1)c1nc3ccccc3nc1n2/N=C/c1cccc(Cl)c1
InChIInChI=1S/C26H17ClN6O/c1-16-29-24-22(26(34)32(16)19-10-3-2-4-11-19)23-25(31-21-13-6-5-12-20(21)30-23)33(24)28-15-17-8-7-9-18(27)14-17/h2-15H,1H3/b28-15+
InChIKeyYCNHANWMGATENF-RWPZCVJISA-N
MW464.92 g/mol
LogP5.13
Rot. Bonds3

About 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 6890099) has the molecular formula C26H17ClN6O and a molecular weight of 464.92 g/mol. Its IUPAC name is 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID6890099
Molecular FormulaC26H17ClN6O
Molecular Weight464.92 g/mol
Exact Mass464.12
IUPAC Name17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1nc2c(c(=O)n1-c1ccccc1)c1nc3ccccc3nc1n2/N=C/c1cccc(Cl)c1
InChIInChI=1S/C26H17ClN6O/c1-16-29-24-22(26(34)32(16)19-10-3-2-4-11-19)23-25(31-21-13-6-5-12-20(21)30-23)33(24)28-15-17-8-7-9-18(27)14-17/h2-15H,1H3/b28-15+
InChIKeyYCNHANWMGATENF-RWPZCVJISA-N
XLogP5.13
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 6890099) is 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is Cc1nc2c(c(=O)n1-c1ccccc1)c1nc3ccccc3nc1n2/N=C/c1cccc(Cl)c1.
What is the InChIKey of 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is YCNHANWMGATENF-RWPZCVJISA-N. The full InChI is InChI=1S/C26H17ClN6O/c1-16-29-24-22(26(34)32(16)19-10-3-2-4-11-19)23-25(31-21-13-6-5-12-20(21)30-23)33(24)28-15-17-8-7-9-18(27)14-17/h2-15H,1H3/b28-15+.
What are the key properties of 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 464.92 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 6890099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).