2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C23H27N5O3S — CID 93060006

IUPAC2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(C(=O)N4CCCC4)cc32)n1
InChIInChI=1S/C23H27N5O3S/c1-15-14-32-23(24-15)25-20(29)13-28-19-12-16(21(30)26-9-4-5-10-26)7-8-17(19)27-11-3-2-6-18(27)22(28)31/h7-8,12,14,18H,2-6,9-11,13H2,1H3,(H,24,25,29)/t18-/m0/s1
InChIKeyCSJJRPSQOSAJCO-SFHVURJKSA-N
MW453.57 g/mol
LogP3.03
Rot. Bonds4

About 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 93060006) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID93060006
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(C(=O)N4CCCC4)cc32)n1
InChIInChI=1S/C23H27N5O3S/c1-15-14-32-23(24-15)25-20(29)13-28-19-12-16(21(30)26-9-4-5-10-26)7-8-17(19)27-11-3-2-6-18(27)22(28)31/h7-8,12,14,18H,2-6,9-11,13H2,1H3,(H,24,25,29)/t18-/m0/s1
InChIKeyCSJJRPSQOSAJCO-SFHVURJKSA-N
XLogP3.03
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53030010
N-(3-methylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53088590
2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2,4-dimethylphenyl)acetamide
CID 93060152
2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-propylacetamide
CID 92752153
2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-ethylphenyl)acetamide
CID 93060136
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
2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 93060175
2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 98747562
N-(2-methoxy-5-methylphenyl)-2-[6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53030067
N-(3-chlorophenyl)-2-[6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53030036
2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(4-ethylphenyl)methyl]acetamide
CID 138857916
2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-methoxyethyl)acetamide
CID 93060166

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 93060006) is 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(C(=O)N4CCCC4)cc32)n1.
What is the InChIKey of 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is CSJJRPSQOSAJCO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-15-14-32-23(24-15)25-20(29)13-28-19-12-16(21(30)26-9-4-5-10-26)7-8-17(19)27-11-3-2-6-18(27)22(28)31/h7-8,12,14,18H,2-6,9-11,13H2,1H3,(H,24,25,29)/t18-/m0/s1.
What are the key properties of 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 453.57 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 93060006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).