3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione

C76H62N12O10 — CID 157088355

IUPAC3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
SMILESO=C1c2cccc3c(-n4ccnc4)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O.O=C1c2cccc3c2c(cc2ccoc23)C(=O)N1CCNCCCNCCN1C(=O)c2cc(-n3ccnc3)cc3c2c(cc2ccoc23)C1=O
InChIInChI=1S/C38H30N6O6.C38H32N6O4/c45-35-26-4-1-3-25-31(26)28(17-22-5-15-49-33(22)25)36(46)43(35)13-10-39-7-2-8-40-11-14-44-37(47)29-18-23-6-16-50-34(23)27-19-24(42-12-9-41-21-42)20-30(32(27)29)38(44)48;45-35-28-10-3-8-26-25-7-2-1-6-24(25)22-31(33(26)28)38(48)44(35)21-18-40-15-5-14-39-17-20-43-36(46)29-11-4-9-27-32(42-19-16-41-23-42)13-12-30(34(27)29)37(43)47/h1,3-6,9,12,15-21,39-40H,2,7-8,10-11,13-14H2;1-4,6-13,16,19,22-23,39-40H,5,14-15,17-18,20-21H2
InChIKeyAEIXICHPNWMYAI-UHFFFAOYSA-N
MW1303.41 g/mol
LogP9.93
Rot. Bonds22

About 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione

3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 157088355) has the molecular formula C76H62N12O10 and a molecular weight of 1303.41 g/mol. Its IUPAC name is 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 Name3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 CID157088355
Molecular FormulaC76H62N12O10
Molecular Weight1303.41 g/mol
Exact Mass1302.47
IUPAC Name3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
SMILESO=C1c2cccc3c(-n4ccnc4)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O.O=C1c2cccc3c2c(cc2ccoc23)C(=O)N1CCNCCCNCCN1C(=O)c2cc(-n3ccnc3)cc3c2c(cc2ccoc23)C1=O
InChIInChI=1S/C38H30N6O6.C38H32N6O4/c45-35-26-4-1-3-25-31(26)28(17-22-5-15-49-33(22)25)36(46)43(35)13-10-39-7-2-8-40-11-14-44-37(47)29-18-23-6-16-50-34(23)27-19-24(42-12-9-41-21-42)20-30(32(27)29)38(44)48;45-35-28-10-3-8-26-25-7-2-1-6-24(25)22-31(33(26)28)38(48)44(35)21-18-40-15-5-14-39-17-20-43-36(46)29-11-4-9-27-32(42-19-16-41-23-42)13-12-30(34(27)29)37(43)47/h1,3-6,9,12,15-21,39-40H,2,7-8,10-11,13-14H2;1-4,6-13,16,19,22-23,39-40H,5,14-15,17-18,20-21H2
InChIKeyAEIXICHPNWMYAI-UHFFFAOYSA-N
XLogP9.93
TPSA259.56 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.41
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 157088355) is 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 O=C1c2cccc3c(-n4ccnc4)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O.O=C1c2cccc3c2c(cc2ccoc23)C(=O)N1CCNCCCNCCN1C(=O)c2cc(-n3ccnc3)cc3c2c(cc2ccoc23)C1=O.
What is the InChIKey of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 AEIXICHPNWMYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6O6.C38H32N6O4/c45-35-26-4-1-3-25-31(26)28(17-22-5-15-49-33(22)25)36(46)43(35)13-10-39-7-2-8-40-11-14-44-37(47)29-18-23-6-16-50-34(23)27-19-24(42-12-9-41-21-42)20-30(32(27)29)38(44)48;45-35-28-10-3-8-26-25-7-2-1-6-24(25)22-31(33(26)28)38(48)44(35)21-18-40-15-5-14-39-17-20-43-36(46)29-11-4-9-27-32(42-19-16-41-23-42)13-12-30(34(27)29)37(43)47/h1,3-6,9,12,15-21,39-40H,2,7-8,10-11,13-14H2;1-4,6-13,16,19,22-23,39-40H,5,14-15,17-18,20-21H2.
What are the key properties of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?
3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 1303.41 g/mol, XLogP of 9.93, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-7-imidazol-1-yl-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione;11-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]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 157088355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).