13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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

C28H26N6O — CID 6889897

IUPAC13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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
SMILESCc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCC4=CCCCC4)cnc32)c1
InChIInChI=1S/C28H26N6O/c1-19-8-7-11-21(16-19)17-30-34-26-24(25-27(34)32-23-13-6-5-12-22(23)31-25)28(35)33(18-29-26)15-14-20-9-3-2-4-10-20/h5-9,11-13,16-18H,2-4,10,14-15H2,1H3/b30-17+
InChIKeyBKPOGXOLGMLHGM-OCSSWDANSA-N
MW462.56 g/mol
LogP5.38
Rot. Bonds5

About 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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

13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 6889897) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 Name13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 CID6889897
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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
SMILESCc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCC4=CCCCC4)cnc32)c1
InChIInChI=1S/C28H26N6O/c1-19-8-7-11-21(16-19)17-30-34-26-24(25-27(34)32-23-13-6-5-12-22(23)31-25)28(35)33(18-29-26)15-14-20-9-3-2-4-10-20/h5-9,11-13,16-18H,2-4,10,14-15H2,1H3/b30-17+
InChIKeyBKPOGXOLGMLHGM-OCSSWDANSA-N
XLogP5.38
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 6889897) is 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCC4=CCCCC4)cnc32)c1.
What is the InChIKey of 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 BKPOGXOLGMLHGM-OCSSWDANSA-N. The full InChI is InChI=1S/C28H26N6O/c1-19-8-7-11-21(16-19)17-30-34-26-24(25-27(34)32-23-13-6-5-12-22(23)31-25)28(35)33(18-29-26)15-14-20-9-3-2-4-10-20/h5-9,11-13,16-18H,2-4,10,14-15H2,1H3/b30-17+.
What are the key properties of 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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?
13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 462.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-(3-methylphenyl)methylideneamino]-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 6889897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).