7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one

C44H45N7O4 — CID 170116808

IUPAC7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one
SMILESCN1Cc2ccccc2-c2c(nnn2CCCCCCCCCCn2cc(COc3c(O)ccc4c(=O)cc(-c5ccccc5)oc34)nn2)-c2ccccc21
InChIInChI=1S/C44H45N7O4/c1-49-28-32-19-11-12-20-34(32)42-41(35-21-13-14-22-37(35)49)46-48-51(42)26-16-7-5-3-2-4-6-15-25-50-29-33(45-47-50)30-54-44-38(52)24-23-36-39(53)27-40(55-43(36)44)31-17-9-8-10-18-31/h8-14,17-24,27,29,52H,2-7,15-16,25-26,28,30H2,1H3
InChIKeyIUKFZUXMEPMQFJ-UHFFFAOYSA-N
MW735.89 g/mol
LogP9.03
Rot. Bonds15

About 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one

7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one (PubChem CID 170116808) has the molecular formula C44H45N7O4 and a molecular weight of 735.89 g/mol. Its IUPAC name is 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one
PubChem CID170116808
Molecular FormulaC44H45N7O4
Molecular Weight735.89 g/mol
Exact Mass735.35
IUPAC Name7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one
SMILESCN1Cc2ccccc2-c2c(nnn2CCCCCCCCCCn2cc(COc3c(O)ccc4c(=O)cc(-c5ccccc5)oc34)nn2)-c2ccccc21
InChIInChI=1S/C44H45N7O4/c1-49-28-32-19-11-12-20-34(32)42-41(35-21-13-14-22-37(35)49)46-48-51(42)26-16-7-5-3-2-4-6-15-25-50-29-33(45-47-50)30-54-44-38(52)24-23-36-39(53)27-40(55-43(36)44)31-17-9-8-10-18-31/h8-14,17-24,27,29,52H,2-7,15-16,25-26,28,30H2,1H3
InChIKeyIUKFZUXMEPMQFJ-UHFFFAOYSA-N
XLogP9.03
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one?
The IUPAC name of 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one (CID 170116808) is 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one?
The canonical SMILES for 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one is CN1Cc2ccccc2-c2c(nnn2CCCCCCCCCCn2cc(COc3c(O)ccc4c(=O)cc(-c5ccccc5)oc34)nn2)-c2ccccc21.
What is the InChIKey of 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one?
The InChIKey is IUKFZUXMEPMQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N7O4/c1-49-28-32-19-11-12-20-34(32)42-41(35-21-13-14-22-37(35)49)46-48-51(42)26-16-7-5-3-2-4-6-15-25-50-29-33(45-47-50)30-54-44-38(52)24-23-36-39(53)27-40(55-43(36)44)31-17-9-8-10-18-31/h8-14,17-24,27,29,52H,2-7,15-16,25-26,28,30H2,1H3.
What are the key properties of 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one?
7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one has a molecular weight of 735.89 g/mol, XLogP of 9.03, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[[1-[10-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)decyl]triazol-4-yl]methoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 170116808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).