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

C34H45N5O4 — CID 133070864

IUPAC1-[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
SMILESCOc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)CCn3c(C)cc(C)nc3=O)Cc3cccc(C)c32)cc1
InChIInChI=1S/C34H45N5O4/c1-24(2)36-16-8-17-39(32(41)22-28-11-13-30(43-6)14-12-28)33-25(3)9-7-10-29(33)23-37(20-19-36)31(40)15-18-38-27(5)21-26(4)35-34(38)42/h7,9-14,21,24H,8,15-20,22-23H2,1-6H3
InChIKeyYNHAXGDLZLCKLA-UHFFFAOYSA-N
MW587.77 g/mol
LogP4.29
Rot. Bonds7

About 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

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 (PubChem CID 133070864) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID133070864
Molecular FormulaC34H45N5O4
Molecular Weight587.77 g/mol
Exact Mass587.35
IUPAC Name1-[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
SMILESCOc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)CCn3c(C)cc(C)nc3=O)Cc3cccc(C)c32)cc1
InChIInChI=1S/C34H45N5O4/c1-24(2)36-16-8-17-39(32(41)22-28-11-13-30(43-6)14-12-28)33-25(3)9-7-10-29(33)23-37(20-19-36)31(40)15-18-38-27(5)21-26(4)35-34(38)42/h7,9-14,21,24H,8,15-20,22-23H2,1-6H3
InChIKeyYNHAXGDLZLCKLA-UHFFFAOYSA-N
XLogP4.29
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.77
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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
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-[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
1-[3-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 110075021
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
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
1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 110064939
5-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-1,3-dimethylbenzimidazol-2-one
CID 133071059

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)CCn3c(C)cc(C)nc3=O)Cc3cccc(C)c32)cc1.
What is the InChIKey of 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?
The InChIKey is YNHAXGDLZLCKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-24(2)36-16-8-17-39(32(41)22-28-11-13-30(43-6)14-12-28)33-25(3)9-7-10-29(33)23-37(20-19-36)31(40)15-18-38-27(5)21-26(4)35-34(38)42/h7,9-14,21,24H,8,15-20,22-23H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 587.77 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133070864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).