methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate

C25H20N2O5 — CID 46596137

IUPACmethyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cn2nc3c4c(cccc42)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C25H20N2O5/c1-31-25(30)15-9-11-17(12-10-15)32-14-16(28)13-27-21-8-4-7-20-22(21)23(26-27)18-5-2-3-6-19(18)24(20)29/h2-12,16,28H,13-14H2,1H3
InChIKeyGCMOIELXEBUNPK-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.47
Rot. Bonds6

About methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate

methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate (PubChem CID 46596137) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate
PubChem CID46596137
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Namemethyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cn2nc3c4c(cccc42)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C25H20N2O5/c1-31-25(30)15-9-11-17(12-10-15)32-14-16(28)13-27-21-8-4-7-20-22(21)23(26-27)18-5-2-3-6-19(18)24(20)29/h2-12,16,28H,13-14H2,1H3
InChIKeyGCMOIELXEBUNPK-UHFFFAOYSA-N
XLogP3.47
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate?
The IUPAC name of methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate (CID 46596137) is methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate.
What is the SMILES notation for methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate?
The canonical SMILES for methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate is COC(=O)c1ccc(OCC(O)Cn2nc3c4c(cccc42)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate?
The InChIKey is GCMOIELXEBUNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-31-25(30)15-9-11-17(12-10-15)32-14-16(28)13-27-21-8-4-7-20-22(21)23(26-27)18-5-2-3-6-19(18)24(20)29/h2-12,16,28H,13-14H2,1H3.
What are the key properties of methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate?
methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate has a molecular weight of 428.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate is sourced from PubChem (CID 46596137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).