2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

C22H31N3O4 — CID 156612148

IUPAC2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1cccc(CC(=O)N2CCCN(C(C)=O)C3CCCC3C(=O)NCC2)c1
InChIInChI=1S/C22H31N3O4/c1-16(26)25-12-5-11-24(13-10-23-22(28)19-8-4-9-20(19)25)21(27)15-17-6-3-7-18(14-17)29-2/h3,6-7,14,19-20H,4-5,8-13,15H2,1-2H3,(H,23,28)
InChIKeyONLIJPIDUNFATG-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.60
Rot. Bonds3

About 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156612148) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156612148
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1cccc(CC(=O)N2CCCN(C(C)=O)C3CCCC3C(=O)NCC2)c1
InChIInChI=1S/C22H31N3O4/c1-16(26)25-12-5-11-24(13-10-23-22(28)19-8-4-9-20(19)25)21(27)15-17-6-3-7-18(14-17)29-2/h3,6-7,14,19-20H,4-5,8-13,15H2,1-2H3,(H,23,28)
InChIKeyONLIJPIDUNFATG-UHFFFAOYSA-N
XLogP1.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612128
9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
CID 146074087
2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611580
(1S,11R)-2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199304
4-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156253
4-[2-(3-methoxyphenyl)acetyl]-3-phenylpiperazin-2-one
CID 110728500
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 156612236
(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 92599382
2-(3-methoxyphenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 119999768
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (CID 156612148) is 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is COc1cccc(CC(=O)N2CCCN(C(C)=O)C3CCCC3C(=O)NCC2)c1.
What is the InChIKey of 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is ONLIJPIDUNFATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-16(26)25-12-5-11-24(13-10-23-22(28)19-8-4-9-20(19)25)21(27)15-17-6-3-7-18(14-17)29-2/h3,6-7,14,19-20H,4-5,8-13,15H2,1-2H3,(H,23,28).
What are the key properties of 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 401.51 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156612148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).