2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide

C25H36N4O4S — CID 95074687

IUPAC2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide
SMILESO=C(CN1C(=O)[C@H]2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NC1CCCCCC1
InChIInChI=1S/C25H36N4O4S/c30-24(26-19-9-3-1-2-4-10-19)18-29-23-17-20(34(32,33)27-14-7-8-15-27)12-13-21(23)28-16-6-5-11-22(28)25(29)31/h12-13,17,19,22H,1-11,14-16,18H2,(H,26,30)/t22-/m1/s1
InChIKeyBJVMSLUOXZUAPC-JOCHJYFZSA-N
MW488.65 g/mol
LogP3.02
Rot. Bonds5

About 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide

2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide (PubChem CID 95074687) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide
PubChem CID95074687
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide
SMILESO=C(CN1C(=O)[C@H]2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NC1CCCCCC1
InChIInChI=1S/C25H36N4O4S/c30-24(26-19-9-3-1-2-4-10-19)18-29-23-17-20(34(32,33)27-14-7-8-15-27)12-13-21(23)28-16-6-5-11-22(28)25(29)31/h12-13,17,19,22H,1-11,14-16,18H2,(H,26,30)/t22-/m1/s1
InChIKeyBJVMSLUOXZUAPC-JOCHJYFZSA-N
XLogP3.02
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)-N-propan-2-ylacetamide
CID 53008387
N-cycloheptyl-2-[3-(diethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53088493
(6aS)-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one
CID 93059828
2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methylphenyl)acetamide
CID 93059858
2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide
CID 93059846
2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 95074726
N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide
CID 53088523
N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 4064303
N-cyclooctyl-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 22578624
N-(3-methoxypropyl)-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide
CID 22578618
2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 53088519
2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 95074717

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide?
The IUPAC name of 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide (CID 95074687) is 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide is O=C(CN1C(=O)[C@H]2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NC1CCCCCC1.
What is the InChIKey of 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide?
The InChIKey is BJVMSLUOXZUAPC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H36N4O4S/c30-24(26-19-9-3-1-2-4-10-19)18-29-23-17-20(34(32,33)27-14-7-8-15-27)12-13-21(23)28-16-6-5-11-22(28)25(29)31/h12-13,17,19,22H,1-11,14-16,18H2,(H,26,30)/t22-/m1/s1.
What are the key properties of 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide?
2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide has a molecular weight of 488.65 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide is sourced from PubChem (CID 95074687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).