2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide

C20H33N5O3 — CID 140684619

IUPAC2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide
SMILESCC(=O)N1C2CCC(C3CNN(CC(N)=O)C3)CC2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C20H33N5O3/c1-12-9-24(20(28)14-3-4-14)18-7-15(5-6-17(18)25(12)13(2)26)16-8-22-23(10-16)11-19(21)27/h12,14-18,22H,3-11H2,1-2H3,(H2,21,27)/t12-,15?,16?,17?,18?/m0/s1
InChIKeyLLVVZJXWKJTOHO-ZGKZOAOMSA-N
MW391.52 g/mol
LogP-0.07
Rot. Bonds4

About 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide

2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide (PubChem CID 140684619) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide
PubChem CID140684619
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide
SMILESCC(=O)N1C2CCC(C3CNN(CC(N)=O)C3)CC2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C20H33N5O3/c1-12-9-24(20(28)14-3-4-14)18-7-15(5-6-17(18)25(12)13(2)26)16-8-22-23(10-16)11-19(21)27/h12,14-18,22H,3-11H2,1-2H3,(H2,21,27)/t12-,15?,16?,17?,18?/m0/s1
InChIKeyLLVVZJXWKJTOHO-ZGKZOAOMSA-N
XLogP-0.07
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide with MolForge

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Related Compounds

2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]-N-ethylacetamide
CID 140684597
2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetonitrile
CID 140685223
1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684728
1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684694
1-[(2S)-4-(cyclopropanecarbonyl)-6-(4-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140734800
1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685019
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684285
2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid
CID 140685065
propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684474
4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide
CID 140684584
(3S)-4-acetyl-N-cyclohexyl-7-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-N,3-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 140685233
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 118080559

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide?
The IUPAC name of 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide (CID 140684619) is 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide is CC(=O)N1C2CCC(C3CNN(CC(N)=O)C3)CC2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide?
The InChIKey is LLVVZJXWKJTOHO-ZGKZOAOMSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-12-9-24(20(28)14-3-4-14)18-7-15(5-6-17(18)25(12)13(2)26)16-8-22-23(10-16)11-19(21)27/h12,14-18,22H,3-11H2,1-2H3,(H2,21,27)/t12-,15?,16?,17?,18?/m0/s1.
What are the key properties of 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide?
2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide has a molecular weight of 391.52 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide is sourced from PubChem (CID 140684619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).