3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

C20H29N3O4 — CID 56743458

IUPAC3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCOc1ccc(OC)c(CC(=O)N2CCC3(CC2)C(=O)NCCCN3C)c1
InChIInChI=1S/C20H29N3O4/c1-22-10-4-9-21-19(25)20(22)7-11-23(12-8-20)18(24)14-15-13-16(26-2)5-6-17(15)27-3/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,25)
InChIKeyJWYMCNWGBHPJGC-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.06
Rot. Bonds4

About 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one (PubChem CID 56743458) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
PubChem CID56743458
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCOc1ccc(OC)c(CC(=O)N2CCC3(CC2)C(=O)NCCCN3C)c1
InChIInChI=1S/C20H29N3O4/c1-22-10-4-9-21-19(25)20(22)7-11-23(12-8-20)18(24)14-15-13-16(26-2)5-6-17(15)27-3/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,25)
InChIKeyJWYMCNWGBHPJGC-UHFFFAOYSA-N
XLogP1.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one with MolForge

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Related Compounds

2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
methyl 4-[2-(2,5-dimethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 110803371
2-(2,5-dimethoxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98022284
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 110800516
2-(2,5-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578268
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 120658666
1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235899
2-(2,4-dimethoxyphenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727352
2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406639

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
The IUPAC name of 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one (CID 56743458) is 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one.
What is the SMILES notation for 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
The canonical SMILES for 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one is COc1ccc(OC)c(CC(=O)N2CCC3(CC2)C(=O)NCCCN3C)c1.
What is the InChIKey of 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
The InChIKey is JWYMCNWGBHPJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-22-10-4-9-21-19(25)20(22)7-11-23(12-8-20)18(24)14-15-13-16(26-2)5-6-17(15)27-3/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,25).
What are the key properties of 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one has a molecular weight of 375.47 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one is sourced from PubChem (CID 56743458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).