piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C23H35N5O5S — CID 139393781

IUPACpiperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C3CNN(CCS(C)(=O)=O)C3)cc2N(C(=O)OC2CCCCN2)C[C@@H]1C
InChIInChI=1S/C23H35N5O5S/c1-16-14-27(23(30)33-22-6-4-5-9-24-22)21-12-18(7-8-20(21)28(16)17(2)29)19-13-25-26(15-19)10-11-34(3,31)32/h7-8,12,16,19,22,24-25H,4-6,9-11,13-15H2,1-3H3/t16-,19?,22?/m0/s1
InChIKeyZTBQMKANBSJPEQ-XQQGARBVSA-N
MW493.63 g/mol
LogP1.43
Rot. Bonds5

About piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 139393781) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepiperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID139393781
Molecular FormulaC23H35N5O5S
Molecular Weight493.63 g/mol
Exact Mass493.24
IUPAC Namepiperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C3CNN(CCS(C)(=O)=O)C3)cc2N(C(=O)OC2CCCCN2)C[C@@H]1C
InChIInChI=1S/C23H35N5O5S/c1-16-14-27(23(30)33-22-6-4-5-9-24-22)21-12-18(7-8-20(21)28(16)17(2)29)19-13-25-26(15-19)10-11-34(3,31)32/h7-8,12,16,19,22,24-25H,4-6,9-11,13-15H2,1-3H3/t16-,19?,22?/m0/s1
InChIKeyZTBQMKANBSJPEQ-XQQGARBVSA-N
XLogP1.43
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 139393781) is piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(C3CNN(CCS(C)(=O)=O)C3)cc2N(C(=O)OC2CCCCN2)C[C@@H]1C.
What is the InChIKey of piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is ZTBQMKANBSJPEQ-XQQGARBVSA-N. The full InChI is InChI=1S/C23H35N5O5S/c1-16-14-27(23(30)33-22-6-4-5-9-24-22)21-12-18(7-8-20(21)28(16)17(2)29)19-13-25-26(15-19)10-11-34(3,31)32/h7-8,12,16,19,22,24-25H,4-6,9-11,13-15H2,1-3H3/t16-,19?,22?/m0/s1.
What are the key properties of piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 139393781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).