2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C33H39F3N4O3 — CID 110062851

IUPAC2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)c3ccc(C(F)(F)F)nc3C)Cc3cccc(C)c32)cc1
InChIInChI=1S/C33H39F3N4O3/c1-22(2)38-16-7-17-40(30(41)20-25-10-12-27(43-5)13-11-25)31-23(3)8-6-9-26(31)21-39(19-18-38)32(42)28-14-15-29(33(34,35)36)37-24(28)4/h6,8-15,22H,7,16-21H2,1-5H3
InChIKeyDLEDUSWUXTVUHS-UHFFFAOYSA-N
MW596.69 g/mol
LogP6.06
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 110062851) has the molecular formula C33H39F3N4O3 and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID110062851
Molecular FormulaC33H39F3N4O3
Molecular Weight596.69 g/mol
Exact Mass596.30
IUPAC Name2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)c3ccc(C(F)(F)F)nc3C)Cc3cccc(C)c32)cc1
InChIInChI=1S/C33H39F3N4O3/c1-22(2)38-16-7-17-40(30(41)20-25-10-12-27(43-5)13-11-25)31-23(3)8-6-9-26(31)21-39(19-18-38)32(42)28-14-15-29(33(34,35)36)37-24(28)4/h6,8-15,22H,7,16-21H2,1-5H3
InChIKeyDLEDUSWUXTVUHS-UHFFFAOYSA-N
XLogP6.06
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[9-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone
CID 155991475
2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133071407
1-[9-[2-(diethylamino)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone
CID 155991451
2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 155991473
1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone
CID 133072014
N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide
CID 155990243
1-[3-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 133070864
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone
CID 133068613
cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
CID 110064912
1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110075486
cyclohexyl-[9-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
CID 110074846
cyclohexyl-[15-methyl-6-propan-2-yl-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
CID 133073042

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 110062851) is 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)c3ccc(C(F)(F)F)nc3C)Cc3cccc(C)c32)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is DLEDUSWUXTVUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O3/c1-22(2)38-16-7-17-40(30(41)20-25-10-12-27(43-5)13-11-25)31-23(3)8-6-9-26(31)21-39(19-18-38)32(42)28-14-15-29(33(34,35)36)37-24(28)4/h6,8-15,22H,7,16-21H2,1-5H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 596.69 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[15-methyl-9-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 110062851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).