5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one

C26H22N2O3 — CID 127028414

IUPAC5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
SMILESCOc1ccc(Cc2nc3c(o2)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIInChI=1S/C26H22N2O3/c1-16-13-19(11-12-27-16)18-5-9-22-20(15-18)6-10-23-25(26(22)29)28-24(31-23)14-17-3-7-21(30-2)8-4-17/h3-5,7-9,11-13,15H,6,10,14H2,1-2H3
InChIKeyLGACBXRBHHAKSE-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.97
Rot. Bonds4

About 5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one

5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one (PubChem CID 127028414) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
PubChem CID127028414
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
SMILESCOc1ccc(Cc2nc3c(o2)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIInChI=1S/C26H22N2O3/c1-16-13-19(11-12-27-16)18-5-9-22-20(15-18)6-10-23-25(26(22)29)28-24(31-23)14-17-3-7-21(30-2)8-4-17/h3-5,7-9,11-13,15H,6,10,14H2,1-2H3
InChIKeyLGACBXRBHHAKSE-UHFFFAOYSA-N
XLogP4.97
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one (CID 127028414) is 5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one is COc1ccc(Cc2nc3c(o2)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one?
The InChIKey is LGACBXRBHHAKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-16-13-19(11-12-27-16)18-5-9-22-20(15-18)6-10-23-25(26(22)29)28-24(31-23)14-17-3-7-21(30-2)8-4-17/h3-5,7-9,11-13,15H,6,10,14H2,1-2H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one?
5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one has a molecular weight of 410.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-12-(2-methyl-4-pyridinyl)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one is sourced from PubChem (CID 127028414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).