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

C27H23ClN6O — CID 2006014

About 17-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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 2006014) has the molecular formula C27H23ClN6O and a molecular weight of 482.98 g/mol. Its IUPAC name is 17-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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 Name: 17-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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: 2006014
• Molecular Formula: C27H23ClN6O
• Molecular Weight: 482.98 g/mol
• Exact Mass: 482.16
• IUPAC Name: 17-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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
• SMILES: O=c1c2c3nc4ccccc4nc3n(N=Cc3cccc(Cl)c3)c2ncn1CCC1=CCCCC1
• InChI: InChI=1S/C27H23ClN6O/c28-20-10-6-9-19(15-20)16-30-34-25-23(24-26(34)32-22-12-5-4-11-21(22)31-24)27(35)33(17-29-25)14-13-18-7-2-1-3-8-18/h4-7,9-12,15-17H,1-3,8,13-14H2
• InChIKey: KYDZYRIBSVDYCM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.98
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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 2006014) is 17-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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 O=c1c2c3nc4ccccc4nc3n(N=Cc3cccc(Cl)c3)c2ncn1CCC1=CCCCC1.

What is the InChIKey of 17-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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 KYDZYRIBSVDYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O/c28-20-10-6-9-19(15-20)16-30-34-25-23(24-26(34)32-22-12-5-4-11-21(22)31-24)27(35)33(17-29-25)14-13-18-7-2-1-3-8-18/h4-7,9-12,15-17H,1-3,8,13-14H2.

What are the key properties of 17-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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 482.98 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(3-chlorophenyl)methylideneamino]-13-[2-(cyclohexen-1-yl)ethyl]-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 2006014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).