(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one

C24H37N3O4 — CID 93146507

IUPAC(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCC(=O)N1CCC2(CC1)N[C@@H](CC(C)C)C(=O)N2CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H37N3O4/c1-6-22(28)26-13-10-24(11-14-26)25-19(15-17(2)3)23(29)27(24)12-9-18-7-8-20(30-4)21(16-18)31-5/h7-8,16-17,19,25H,6,9-15H2,1-5H3/t19-/m0/s1
InChIKeyZDXDUNCYDUJLHG-IBGZPJMESA-N
MW431.58 g/mol
LogP2.82
Rot. Bonds8

About (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93146507) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93146507
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Name(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCC(=O)N1CCC2(CC1)N[C@@H](CC(C)C)C(=O)N2CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H37N3O4/c1-6-22(28)26-13-10-24(11-14-26)25-19(15-17(2)3)23(29)27(24)12-9-18-7-8-20(30-4)21(16-18)31-5/h7-8,16-17,19,25H,6,9-15H2,1-5H3/t19-/m0/s1
InChIKeyZDXDUNCYDUJLHG-IBGZPJMESA-N
XLogP2.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823970
(2S)-2-[(2R)-butan-2-yl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146184
(2S)-8-(cyclopentanecarbonyl)-4-ethyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93147550
(2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478819
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-propan-2-ylacetamide
CID 110210172
4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113074544
1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805869
(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147609
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-3-methylbutanamide
CID 108549572
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724380

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93146507) is (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one is CCC(=O)N1CCC2(CC1)N[C@@H](CC(C)C)C(=O)N2CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is ZDXDUNCYDUJLHG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H37N3O4/c1-6-22(28)26-13-10-24(11-14-26)25-19(15-17(2)3)23(29)27(24)12-9-18-7-8-20(30-4)21(16-18)31-5/h7-8,16-17,19,25H,6,9-15H2,1-5H3/t19-/m0/s1.
What are the key properties of (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 431.58 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93146507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).