6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione

C39H30N6O8 — CID 10556743

About 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione

6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-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 10556743) has the molecular formula C39H30N6O8 and a molecular weight of 710.70 g/mol. Its IUPAC name is 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-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: 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-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: 10556743
• Molecular Formula: C39H30N6O8
• Molecular Weight: 710.70 g/mol
• Exact Mass: 710.21
• IUPAC Name: 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
• SMILES: O=C1c2cccc3cc4c([N+](=O)[O-])cccc4c(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3cc4c([N+](=O)[O-])cccc4c(c23)C1=O
• InChI: InChI=1S/C39H30N6O8/c46-36-26-10-1-6-22-20-28-24(8-3-12-30(28)44(50)51)34(32(22)26)38(48)42(36)18-16-40-14-5-15-41-17-19-43-37(47)27-11-2-7-23-21-29-25(35(33(23)27)39(43)49)9-4-13-31(29)45(52)53/h1-4,6-13,20-21,40-41H,5,14-19H2
• InChIKey: RNZVRHNAKOOCKU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 185.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.70
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-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 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione (CID 10556743) is 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-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 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-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 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione is O=C1c2cccc3cc4c([N+](=O)[O-])cccc4c(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3cc4c([N+](=O)[O-])cccc4c(c23)C1=O.

What is the InChIKey of 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-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 RNZVRHNAKOOCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N6O8/c46-36-26-10-1-6-22-20-28-24(8-3-12-30(28)44(50)51)34(32(22)26)38(48)42(36)18-16-40-14-5-15-41-17-19-43-37(47)27-11-2-7-23-21-29-25(35(33(23)27)39(43)49)9-4-13-31(29)45(52)53/h1-4,6-13,20-21,40-41H,5,14-19H2.

What are the key properties of 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?

6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-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 710.70 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-nitro-15-[2-[3-[2-(6-nitro-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl)ethylamino]propylamino]ethyl]-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 10556743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).