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

C21H35N5O2 — CID 140684631

IUPAC[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CN(C(=O)C2CC2)C2CC(C3CNC(N)CN3)CCC2N1C(=O)C1CC1
InChIInChI=1S/C21H35N5O2/c1-12-11-25(20(27)13-2-3-13)18-8-15(16-9-24-19(22)10-23-16)6-7-17(18)26(12)21(28)14-4-5-14/h12-19,23-24H,2-11,22H2,1H3/t12-,15?,16?,17?,18?,19?/m0/s1
InChIKeyXXQKJIUIGSGUMO-ZSHGBNQVSA-N
MW389.54 g/mol
LogP0.25
Rot. Bonds3

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

[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone (PubChem CID 140684631) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone
PubChem CID140684631
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CN(C(=O)C2CC2)C2CC(C3CNC(N)CN3)CCC2N1C(=O)C1CC1
InChIInChI=1S/C21H35N5O2/c1-12-11-25(20(27)13-2-3-13)18-8-15(16-9-24-19(22)10-23-16)6-7-17(18)26(12)21(28)14-4-5-14/h12-19,23-24H,2-11,22H2,1H3/t12-,15?,16?,17?,18?,19?/m0/s1
InChIKeyXXQKJIUIGSGUMO-ZSHGBNQVSA-N
XLogP0.25
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone 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]acetamide
CID 140684619
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-(4-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140734800
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
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
1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685019
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
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 118080559
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684731
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
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(1,3-oxazolidin-2-ylmethylcarbamoyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684377
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

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone (CID 140684631) is [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone is C[C@H]1CN(C(=O)C2CC2)C2CC(C3CNC(N)CN3)CCC2N1C(=O)C1CC1.
What is the InChIKey of [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone?
The InChIKey is XXQKJIUIGSGUMO-ZSHGBNQVSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-12-11-25(20(27)13-2-3-13)18-8-15(16-9-24-19(22)10-23-16)6-7-17(18)26(12)21(28)14-4-5-14/h12-19,23-24H,2-11,22H2,1H3/t12-,15?,16?,17?,18?,19?/m0/s1.
What are the key properties of [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone?
[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone has a molecular weight of 389.54 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 140684631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).