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

C40H34N4O4 — CID 143501141

IUPAC11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
SMILESCN(CCCNCCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O
InChIInChI=1S/C40H34N4O4/c1-42(21-22-44-38(46)32-16-7-14-30-28-12-5-3-10-26(28)24-34(36(30)32)40(44)48)19-8-17-41-18-20-43-37(45)31-15-6-13-29-27-11-4-2-9-25(27)23-33(35(29)31)39(43)47/h2-7,9-16,23-24,41H,8,17-22H2,1H3
InChIKeyXUZCTKLBZFGKQG-UHFFFAOYSA-N
MW634.74 g/mol
LogP6.10
Rot. Bonds10

About 11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[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-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione (PubChem CID 143501141) has the molecular formula C40H34N4O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[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-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
PubChem CID143501141
Molecular FormulaC40H34N4O4
Molecular Weight634.74 g/mol
Exact Mass634.26
IUPAC Name11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
SMILESCN(CCCNCCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O
InChIInChI=1S/C40H34N4O4/c1-42(21-22-44-38(46)32-16-7-14-30-28-12-5-3-10-26(28)24-34(36(30)32)40(44)48)19-8-17-41-18-20-43-37(45)31-15-6-13-29-27-11-4-2-9-25(27)23-33(35(29)31)39(43)47/h2-7,9-16,23-24,41H,8,17-22H2,1H3
InChIKeyXUZCTKLBZFGKQG-UHFFFAOYSA-N
XLogP6.10
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 56.10
H-Bond Donors ≤ 51
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_3', 'substructure': 'N/A'}

Analyze 11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[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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Related Compounds

11-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione;ethane
CID 143238310
2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 143238246
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
15-[2-[5-[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]pentylamino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10651830
3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione
CID 11296779
2-[2-[3-[2-(1,3-dioxo-5,6-dihydrobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-6-(dipropylamino)benzo[de]isoquinoline-1,3-dione
CID 143501039
4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
CID 54374554
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)ethyl-methylamino]propyl-methylamino]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 10416845
15-[3-[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]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10555414
2-[3-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 68583900
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione
CID 71192157

Frequently Asked Questions

What is the IUPAC name of 11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[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-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione (CID 143501141) is 11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[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-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[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-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione is CN(CCCNCCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O.
What is the InChIKey of 11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?
The InChIKey is XUZCTKLBZFGKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O4/c1-42(21-22-44-38(46)32-16-7-14-30-28-12-5-3-10-26(28)24-34(36(30)32)40(44)48)19-8-17-41-18-20-43-37(45)31-15-6-13-29-27-11-4-2-9-25(27)23-33(35(29)31)39(43)47/h2-7,9-16,23-24,41H,8,17-22H2,1H3.
What are the key properties of 11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[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-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[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 634.74 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[3-[2-(10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propylamino]ethyl]-11-azatetracyclo[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 143501141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).