15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

C38H30N4O4 — CID 10769989

IUPAC15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
SMILESO=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCNCCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O
InChIInChI=1S/C38H30N4O4/c43-35-29-13-5-9-25-21-23-7-1-3-11-27(23)33(31(25)29)37(45)41(35)19-17-39-15-16-40-18-20-42-36(44)30-14-6-10-26-22-24-8-2-4-12-28(24)34(32(26)30)38(42)46/h1-14,21-22,39-40H,15-20H2
InChIKeyGQOTWFRUVRGNFF-UHFFFAOYSA-N
MW606.68 g/mol
LogP5.37
Rot. Bonds9

About 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (PubChem CID 10769989) has the molecular formula C38H30N4O4 and a molecular weight of 606.68 g/mol. Its IUPAC name is 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.

Molecular Properties

Compound Name15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
PubChem CID10769989
Molecular FormulaC38H30N4O4
Molecular Weight606.68 g/mol
Exact Mass606.23
IUPAC Name15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
SMILESO=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCNCCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O
InChIInChI=1S/C38H30N4O4/c43-35-29-13-5-9-25-21-23-7-1-3-11-27(23)33(31(25)29)37(45)41(35)19-17-39-15-16-40-18-20-42-36(44)30-14-6-10-26-22-24-8-2-4-12-28(24)34(32(26)30)38(42)46/h1-14,21-22,39-40H,15-20H2
InChIKeyGQOTWFRUVRGNFF-UHFFFAOYSA-N
XLogP5.37
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The IUPAC name of 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (CID 10769989) is 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.
What is the SMILES notation for 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The canonical SMILES for 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCNCCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O.
What is the InChIKey of 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The InChIKey is GQOTWFRUVRGNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O4/c43-35-29-13-5-9-25-21-23-7-1-3-11-27(23)33(31(25)29)37(45)41(35)19-17-39-15-16-40-18-20-42-36(44)30-14-6-10-26-22-24-8-2-4-12-28(24)34(32(26)30)38(42)46/h1-14,21-22,39-40H,15-20H2.
What are the key properties of 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione has a molecular weight of 606.68 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-[2-[2-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethylamino]ethylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is sourced from PubChem (CID 10769989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).