5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C59H47N9O6 — CID 166929625

IUPAC5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCCN(CC)c1ccc2cc(-c3nc4cccc(C5CCN6CCCc7c6c5cc5cc(-c6nc8cc(N(C)c9ccc%10cc(-c%11nc%12ccccc%12[nH]%11)c(=O)oc%10c9)ccc8[nH]6)c(=O)oc75)c4[nH]3)c(=O)oc2c1
InChIInChI=1S/C59H47N9O6/c1-4-67(5-2)36-18-16-32-25-42(58(70)73-50(32)30-36)56-63-47-14-8-10-38(51(47)65-56)37-21-23-68-22-9-11-39-52(68)40(37)26-33-27-43(59(71)74-53(33)39)55-62-46-20-19-34(28-48(46)64-55)66(3)35-17-15-31-24-41(57(69)72-49(31)29-35)54-60-44-12-6-7-13-45(44)61-54/h6-8,10,12-20,24-30,37H,4-5,9,11,21-23H2,1-3H3,(H,60,61)(H,62,64)(H,63,65)
InChIKeySVKPROVZKREPQB-UHFFFAOYSA-N
MW978.08 g/mol
LogP11.54
Rot. Bonds9

About 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 166929625) has the molecular formula C59H47N9O6 and a molecular weight of 978.08 g/mol. Its IUPAC name is 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID166929625
Molecular FormulaC59H47N9O6
Molecular Weight978.08 g/mol
Exact Mass977.36
IUPAC Name5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCCN(CC)c1ccc2cc(-c3nc4cccc(C5CCN6CCCc7c6c5cc5cc(-c6nc8cc(N(C)c9ccc%10cc(-c%11nc%12ccccc%12[nH]%11)c(=O)oc%10c9)ccc8[nH]6)c(=O)oc75)c4[nH]3)c(=O)oc2c1
InChIInChI=1S/C59H47N9O6/c1-4-67(5-2)36-18-16-32-25-42(58(70)73-50(32)30-36)56-63-47-14-8-10-38(51(47)65-56)37-21-23-68-22-9-11-39-52(68)40(37)26-33-27-43(59(71)74-53(33)39)55-62-46-20-19-34(28-48(46)64-55)66(3)35-17-15-31-24-41(57(69)72-49(31)29-35)54-60-44-12-6-7-13-45(44)61-54/h6-8,10,12-20,24-30,37H,4-5,9,11,21-23H2,1-3H3,(H,60,61)(H,62,64)(H,63,65)
InChIKeySVKPROVZKREPQB-UHFFFAOYSA-N
XLogP11.54
TPSA186.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.08
LogP ≤ 511.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 166929625) is 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CCN(CC)c1ccc2cc(-c3nc4cccc(C5CCN6CCCc7c6c5cc5cc(-c6nc8cc(N(C)c9ccc%10cc(-c%11nc%12ccccc%12[nH]%11)c(=O)oc%10c9)ccc8[nH]6)c(=O)oc75)c4[nH]3)c(=O)oc2c1.
What is the InChIKey of 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is SVKPROVZKREPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47N9O6/c1-4-67(5-2)36-18-16-32-25-42(58(70)73-50(32)30-36)56-63-47-14-8-10-38(51(47)65-56)37-21-23-68-22-9-11-39-52(68)40(37)26-33-27-43(59(71)74-53(33)39)55-62-46-20-19-34(28-48(46)64-55)66(3)35-17-15-31-24-41(57(69)72-49(31)29-35)54-60-44-12-6-7-13-45(44)61-54/h6-8,10,12-20,24-30,37H,4-5,9,11,21-23H2,1-3H3,(H,60,61)(H,62,64)(H,63,65).
What are the key properties of 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 978.08 g/mol, XLogP of 11.54, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]-1H-benzimidazol-2-yl]-10-[2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazol-4-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 166929625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).