6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C24H22N2O2 — CID 71521799

IUPAC6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1cccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIInChI=1S/C24H22N2O2/c1-28-21-4-2-3-17(15-21)23(16-7-10-25-11-8-16)20-13-18-5-6-22(27)26-12-9-19(14-20)24(18)26/h2-4,7-8,10-11,13-15,23H,5-6,9,12H2,1H3
InChIKeyPQMAAJJDEGAAEZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.11
Rot. Bonds4

About 6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 71521799) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID71521799
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1cccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIInChI=1S/C24H22N2O2/c1-28-21-4-2-3-17(15-21)23(16-7-10-25-11-8-16)20-13-18-5-6-22(27)26-12-9-19(14-20)24(18)26/h2-4,7-8,10-11,13-15,23H,5-6,9,12H2,1H3
InChIKeyPQMAAJJDEGAAEZ-UHFFFAOYSA-N
XLogP4.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 71521799) is 6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is COc1cccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is PQMAAJJDEGAAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-28-21-4-2-3-17(15-21)23(16-7-10-25-11-8-16)20-13-18-5-6-22(27)26-12-9-19(14-20)24(18)26/h2-4,7-8,10-11,13-15,23H,5-6,9,12H2,1H3.
What are the key properties of 6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 370.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 71521799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).