(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

C24H43N5O3 — CID 140685233

IUPAC(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
SMILESCC(=O)N1C2CCC(C3CNN(CCO)C3)CC2N(C(=O)N(C)C2CCCCC2)C[C@@H]1C
InChIInChI=1S/C24H43N5O3/c1-17-15-28(24(32)26(3)21-7-5-4-6-8-21)23-13-19(9-10-22(23)29(17)18(2)31)20-14-25-27(16-20)11-12-30/h17,19-23,25,30H,4-16H2,1-3H3/t17-,19?,20?,22?,23?/m0/s1
InChIKeyFPLDBWSFZQMSTO-BDMJFGJPSA-N
MW449.64 g/mol
LogP1.89
Rot. Bonds4

About (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

(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 (PubChem CID 140685233) has the molecular formula C24H43N5O3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140685233
Molecular FormulaC24H43N5O3
Molecular Weight449.64 g/mol
Exact Mass449.34
IUPAC Name(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
SMILESCC(=O)N1C2CCC(C3CNN(CCO)C3)CC2N(C(=O)N(C)C2CCCCC2)C[C@@H]1C
InChIInChI=1S/C24H43N5O3/c1-17-15-28(24(32)26(3)21-7-5-4-6-8-21)23-13-19(9-10-22(23)29(17)18(2)31)20-14-25-27(16-20)11-12-30/h17,19-23,25,30H,4-16H2,1-3H3/t17-,19?,20?,22?,23?/m0/s1
InChIKeyFPLDBWSFZQMSTO-BDMJFGJPSA-N
XLogP1.89
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684879
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
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
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-(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
propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140737575
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)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684723
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
1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140685142
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684421

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1C2CCC(C3CNN(CCO)C3)CC2N(C(=O)N(C)C2CCCCC2)C[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is FPLDBWSFZQMSTO-BDMJFGJPSA-N. The full InChI is InChI=1S/C24H43N5O3/c1-17-15-28(24(32)26(3)21-7-5-4-6-8-21)23-13-19(9-10-22(23)29(17)18(2)31)20-14-25-27(16-20)11-12-30/h17,19-23,25,30H,4-16H2,1-3H3/t17-,19?,20?,22?,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.64 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140685233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).