methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

C23H25NO4 — CID 139890122

IUPACmethyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)C12CNCC1C1(c3ccc(O)c(OC)c3)CCC2c2ccccc21
InChIInChI=1S/C23H25NO4/c1-27-19-11-14(7-8-18(19)25)22-10-9-17(15-5-3-4-6-16(15)22)23(21(26)28-2)13-24-12-20(22)23/h3-8,11,17,20,24-25H,9-10,12-13H2,1-2H3
InChIKeyBPNCEVZZMQHZOM-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.96
Rot. Bonds3

About methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (PubChem CID 139890122) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
PubChem CID139890122
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namemethyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)C12CNCC1C1(c3ccc(O)c(OC)c3)CCC2c2ccccc21
InChIInChI=1S/C23H25NO4/c1-27-19-11-14(7-8-18(19)25)22-10-9-17(15-5-3-4-6-16(15)22)23(21(26)28-2)13-24-12-20(22)23/h3-8,11,17,20,24-25H,9-10,12-13H2,1-2H3
InChIKeyBPNCEVZZMQHZOM-UHFFFAOYSA-N
XLogP2.96
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The IUPAC name of methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (CID 139890122) is methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is COC(=O)C12CNCC1C1(c3ccc(O)c(OC)c3)CCC2c2ccccc21.
What is the InChIKey of methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The InChIKey is BPNCEVZZMQHZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-27-19-11-14(7-8-18(19)25)22-10-9-17(15-5-3-4-6-16(15)22)23(21(26)28-2)13-24-12-20(22)23/h3-8,11,17,20,24-25H,9-10,12-13H2,1-2H3.
What are the key properties of methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxy-3-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 139890122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).