6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C24H22N2O2 — CID 71521798

IUPAC6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1ccccc1C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C24H22N2O2/c1-28-21-5-3-2-4-20(21)23(16-8-11-25-12-9-16)19-14-17-6-7-22(27)26-13-10-18(15-19)24(17)26/h2-5,8-9,11-12,14-15,23H,6-7,10,13H2,1H3
InChIKeyURABBVHZBALPIN-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.11
Rot. Bonds4

About 6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 71521798) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID71521798
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1ccccc1C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C24H22N2O2/c1-28-21-5-3-2-4-20(21)23(16-8-11-25-12-9-16)19-14-17-6-7-22(27)26-13-10-18(15-19)24(17)26/h2-5,8-9,11-12,14-15,23H,6-7,10,13H2,1H3
InChIKeyURABBVHZBALPIN-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-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 71521798) is 6-[(2-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-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is COc1ccccc1C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of 6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is URABBVHZBALPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-28-21-5-3-2-4-20(21)23(16-8-11-25-12-9-16)19-14-17-6-7-22(27)26-13-10-18(15-19)24(17)26/h2-5,8-9,11-12,14-15,23H,6-7,10,13H2,1H3.
What are the key properties of 6-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[(2-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-[(2-methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 71521798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).