15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

C42H38N4O4 — CID 10462040

IUPAC15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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)N1CCCNCCCCNCCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O
InChIInChI=1S/C42H38N4O4/c47-39-33-17-7-13-29-25-27-11-1-3-15-31(27)37(35(29)33)41(49)45(39)23-9-21-43-19-5-6-20-44-22-10-24-46-40(48)34-18-8-14-30-26-28-12-2-4-16-32(28)38(36(30)34)42(46)50/h1-4,7-8,11-18,25-26,43-44H,5-6,9-10,19-24H2
InChIKeyRDHISUVUWRZIJR-UHFFFAOYSA-N
MW662.79 g/mol
LogP6.93
Rot. Bonds13

About 15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (PubChem CID 10462040) has the molecular formula C42H38N4O4 and a molecular weight of 662.79 g/mol. Its IUPAC name is 15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
PubChem CID10462040
Molecular FormulaC42H38N4O4
Molecular Weight662.79 g/mol
Exact Mass662.29
IUPAC Name15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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)N1CCCNCCCCNCCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O
InChIInChI=1S/C42H38N4O4/c47-39-33-17-7-13-29-25-27-11-1-3-15-31(27)37(35(29)33)41(49)45(39)23-9-21-43-19-5-6-20-44-22-10-24-46-40(48)34-18-8-14-30-26-28-12-2-4-16-32(28)38(36(30)34)42(46)50/h1-4,7-8,11-18,25-26,43-44H,5-6,9-10,19-24H2
InChIKeyRDHISUVUWRZIJR-UHFFFAOYSA-N
XLogP6.93
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 56.93
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-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (CID 10462040) is 15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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)N1CCCNCCCCNCCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O.
What is the InChIKey of 15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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 RDHISUVUWRZIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4O4/c47-39-33-17-7-13-29-25-27-11-1-3-15-31(27)37(35(29)33)41(49)45(39)23-9-21-43-19-5-6-20-44-22-10-24-46-40(48)34-18-8-14-30-26-28-12-2-4-16-32(28)38(36(30)34)42(46)50/h1-4,7-8,11-18,25-26,43-44H,5-6,9-10,19-24H2.
What are the key properties of 15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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 662.79 g/mol, XLogP of 6.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-[4-[3-(14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propylamino]butylamino]propyl]-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 10462040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).