1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone

C20H27ClN2O4 — CID 91925027

IUPAC1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CN(C(C)=O)CC3CO)cc1Cl
InChIInChI=1S/C20H27ClN2O4/c1-14(25)23-11-16(12-24)20(13-23)5-7-22(8-6-20)19(26)10-15-3-4-18(27-2)17(21)9-15/h3-4,9,16,24H,5-8,10-13H2,1-2H3
InChIKeyDLJJNYMRMKBMIX-UHFFFAOYSA-N
MW394.90 g/mol
LogP1.97
Rot. Bonds4

About 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone

1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone (PubChem CID 91925027) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone
PubChem CID91925027
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CN(C(C)=O)CC3CO)cc1Cl
InChIInChI=1S/C20H27ClN2O4/c1-14(25)23-11-16(12-24)20(13-23)5-7-22(8-6-20)19(26)10-15-3-4-18(27-2)17(21)9-15/h3-4,9,16,24H,5-8,10-13H2,1-2H3
InChIKeyDLJJNYMRMKBMIX-UHFFFAOYSA-N
XLogP1.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone
CID 91921747
8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91911612
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
CID 91910427
1'-[2-(3-chloro-4-methoxyphenyl)acetyl]-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53177058
2-(2-chlorophenyl)-1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;hydrochloride
CID 146064641
2-(4-chlorophenyl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 91922038
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 50823518

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone (CID 91925027) is 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC3(CC2)CN(C(C)=O)CC3CO)cc1Cl.
What is the InChIKey of 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone?
The InChIKey is DLJJNYMRMKBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-14(25)23-11-16(12-24)20(13-23)5-7-22(8-6-20)19(26)10-15-3-4-18(27-2)17(21)9-15/h3-4,9,16,24H,5-8,10-13H2,1-2H3.
What are the key properties of 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone?
1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone has a molecular weight of 394.90 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 91925027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).