6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C23H20N2O — CID 163469318

IUPAC6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCc1cccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)c1
InChIInChI=1S/C23H20N2O/c1-15-3-2-4-16(9-15)20-12-21(14-24-13-20)19-10-17-5-6-22(26)25-8-7-18(11-19)23(17)25/h2-4,9-14H,5-8H2,1H3
InChIKeyBVGNZALVELXMBQ-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.56
Rot. Bonds2

About 6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 163469318) has the molecular formula C23H20N2O and a molecular weight of 340.43 g/mol. Its IUPAC name is 6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID163469318
Molecular FormulaC23H20N2O
Molecular Weight340.43 g/mol
Exact Mass340.16
IUPAC Name6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCc1cccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)c1
InChIInChI=1S/C23H20N2O/c1-15-3-2-4-16(9-15)20-12-21(14-24-13-20)19-10-17-5-6-22(26)25-8-7-18(11-19)23(17)25/h2-4,9-14H,5-8H2,1H3
InChIKeyBVGNZALVELXMBQ-UHFFFAOYSA-N
XLogP4.56
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 163469318) is 6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is Cc1cccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)c1.
What is the InChIKey of 6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is BVGNZALVELXMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O/c1-15-3-2-4-16(9-15)20-12-21(14-24-13-20)19-10-17-5-6-22(26)25-8-7-18(11-19)23(17)25/h2-4,9-14H,5-8H2,1H3.
What are the key properties of 6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 340.43 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 163469318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).