15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione

C28H25N3O2 — CID 16718517

About 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione

15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione (PubChem CID 16718517) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione.

Molecular Properties

• Compound Name: 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
• PubChem CID: 16718517
• Molecular Formula: C28H25N3O2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.19
• IUPAC Name: 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
• SMILES: Cc1ccc(/C=N/c2cccc3c4c5c(cccc5cc23)C(=O)N(CCN(C)C)C4=O)cc1
• InChI: InChI=1S/C28H25N3O2/c1-18-10-12-19(13-11-18)17-29-24-9-5-7-21-23(24)16-20-6-4-8-22-25(20)26(21)28(33)31(27(22)32)15-14-30(2)3/h4-13,16-17H,14-15H2,1-3H3/b29-17+
• InChIKey: YYTVBVKPVNKNHW-STBIYBPSSA-N
• XLogP: 5.21
• TPSA: 52.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?

The IUPAC name of 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione (CID 16718517) is 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione.

What is the SMILES notation for 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?

The canonical SMILES for 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione is Cc1ccc(/C=N/c2cccc3c4c5c(cccc5cc23)C(=O)N(CCN(C)C)C4=O)cc1.

What is the InChIKey of 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?

The InChIKey is YYTVBVKPVNKNHW-STBIYBPSSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-18-10-12-19(13-11-18)17-29-24-9-5-7-21-23(24)16-20-6-4-8-22-25(20)26(21)28(33)31(27(22)32)15-14-30(2)3/h4-13,16-17H,14-15H2,1-3H3/b29-17+.

What are the key properties of 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?

15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione has a molecular weight of 435.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione is sourced from PubChem (CID 16718517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).