11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione

C35H28N8O4 — CID 10009109

IUPAC11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
SMILESO=C1c2cccc3c2c(cc2nccnc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2nccnc23)C1=O
InChIInChI=1S/C35H28N8O4/c44-32-22-6-1-4-20-28(22)24(18-26-30(20)40-12-10-38-26)34(46)42(32)16-14-36-8-3-9-37-15-17-43-33(45)23-7-2-5-21-29(23)25(35(43)47)19-27-31(21)41-13-11-39-27/h1-2,4-7,10-13,18-19,36-37H,3,8-9,14-17H2
InChIKeySMPRQFJZSWNYQA-UHFFFAOYSA-N
MW624.66 g/mol
LogP3.34
Rot. Bonds10

About 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione

11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione (PubChem CID 10009109) has the molecular formula C35H28N8O4 and a molecular weight of 624.66 g/mol. Its IUPAC name is 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione.

Molecular Properties

Compound Name11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
PubChem CID10009109
Molecular FormulaC35H28N8O4
Molecular Weight624.66 g/mol
Exact Mass624.22
IUPAC Name11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
SMILESO=C1c2cccc3c2c(cc2nccnc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2nccnc23)C1=O
InChIInChI=1S/C35H28N8O4/c44-32-22-6-1-4-20-28(22)24(18-26-30(20)40-12-10-38-26)34(46)42(32)16-14-36-8-3-9-37-15-17-43-33(45)23-7-2-5-21-29(23)25(35(43)47)19-27-31(21)41-13-11-39-27/h1-2,4-7,10-13,18-19,36-37H,3,8-9,14-17H2
InChIKeySMPRQFJZSWNYQA-UHFFFAOYSA-N
XLogP3.34
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.66
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?
The IUPAC name of 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione (CID 10009109) is 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione.
What is the SMILES notation for 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?
The canonical SMILES for 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione is O=C1c2cccc3c2c(cc2nccnc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2nccnc23)C1=O.
What is the InChIKey of 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?
The InChIKey is SMPRQFJZSWNYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N8O4/c44-32-22-6-1-4-20-28(22)24(18-26-30(20)40-12-10-38-26)34(46)42(32)16-14-36-8-3-9-37-15-17-43-33(45)23-7-2-5-21-29(23)25(35(43)47)19-27-31(21)41-13-11-39-27/h1-2,4-7,10-13,18-19,36-37H,3,8-9,14-17H2.
What are the key properties of 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?
11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione has a molecular weight of 624.66 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethylamino]propylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione is sourced from PubChem (CID 10009109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).