6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

C24H31N7O2 — CID 141460464

About 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (PubChem CID 141460464) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.

Molecular Properties

• Compound Name: 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
• PubChem CID: 141460464
• Molecular Formula: C24H31N7O2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.25
• IUPAC Name: 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
• SMILES: CN(C)CCN1C(=O)c2cccc3c2c(cc2c(NCCCNCCCN)ncnc23)C1=O
• InChI: InChI=1S/C24H31N7O2/c1-30(2)12-13-31-23(32)17-7-3-6-16-20(17)18(24(31)33)14-19-21(16)28-15-29-22(19)27-11-5-10-26-9-4-8-25/h3,6-7,14-15,26H,4-5,8-13,25H2,1-2H3,(H,27,28,29)
• InChIKey: VPYMFHIYBWKFCZ-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?

The IUPAC name of 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (CID 141460464) is 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.

What is the SMILES notation for 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?

The canonical SMILES for 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is CN(C)CCN1C(=O)c2cccc3c2c(cc2c(NCCCNCCCN)ncnc23)C1=O.

What is the InChIKey of 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?

The InChIKey is VPYMFHIYBWKFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-30(2)12-13-31-23(32)17-7-3-6-16-20(17)18(24(31)33)14-19-21(16)28-15-29-22(19)27-11-5-10-26-9-4-8-25/h3,6-7,14-15,26H,4-5,8-13,25H2,1-2H3,(H,27,28,29).

What are the key properties of 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?

6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione has a molecular weight of 449.56 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3-aminopropylamino)propylamino]-11-[2-(dimethylamino)ethyl]-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is sourced from PubChem (CID 141460464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).