2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

C24H27ClN4O4 — CID 10004950

IUPAC2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
SMILESCNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIInChI=1S/C24H27ClN4O4/c1-26-22(30)14-28-15-29(18-5-3-2-4-6-18)24(23(28)31)7-9-27(10-8-24)13-17-11-20-21(12-19(17)25)33-16-32-20/h2-6,11-12H,7-10,13-16H2,1H3,(H,26,30)
InChIKeyYNPHJHPQIGUKLL-UHFFFAOYSA-N
MW470.96 g/mol
LogP2.46
Rot. Bonds5

About 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (PubChem CID 10004950) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
PubChem CID10004950
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
SMILESCNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIInChI=1S/C24H27ClN4O4/c1-26-22(30)14-28-15-29(18-5-3-2-4-6-18)24(23(28)31)7-9-27(10-8-24)13-17-11-20-21(12-19(17)25)33-16-32-20/h2-6,11-12H,7-10,13-16H2,1H3,(H,26,30)
InChIKeyYNPHJHPQIGUKLL-UHFFFAOYSA-N
XLogP2.46
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 2840641
3-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
CID 2877731
4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid 6-chloro-benzo[1,3]dioxol-5-ylmethyl ester
CID 11059058
Piperidine-1,4-dicarboxylic acid 4-[(benzo[1,3]dioxol-5-ylmethyl)-amide] 1-[(4-chloro-phenyl)-amide]
CID 649589
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 3245480
1-[1-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-piperidin-4-yl]-1,4-dihydro-quinoxaline-2,3-dione
CID 10905740
(6-Chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 10918307
2-[8-[(6-Chloro-1,3-benzodioxol-5-yl)methoxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 10929207
1-[1-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-piperidin-4-yl]-1,3-dihydro-benzoimidazol-2-one
CID 10937901
8-Benzo[1,3]dioxol-5-ylmethyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 10948527
1-[1-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-piperidin-4-yl]-6-methyl-1,3-dihydro-benzoimidazol-2-one
CID 10949380
(6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate
CID 11003971

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (CID 10004950) is 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is CNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O.
What is the InChIKey of 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
The InChIKey is YNPHJHPQIGUKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-26-22(30)14-28-15-29(18-5-3-2-4-6-18)24(23(28)31)7-9-27(10-8-24)13-17-11-20-21(12-19(17)25)33-16-32-20/h2-6,11-12H,7-10,13-16H2,1H3,(H,26,30).
What are the key properties of 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?
2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide has a molecular weight of 470.96 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is sourced from PubChem (CID 10004950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).