(3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one

C23H27N3O4S — CID 40783232

IUPAC(3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
SMILESCc1ccc(CN2C(=O)[C@H]3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1
InChIInChI=1S/C23H27N3O4S/c1-17-4-6-18(7-5-17)16-26-22-15-19(31(28,29)24-11-13-30-14-12-24)8-9-20(22)25-10-2-3-21(25)23(26)27/h4-9,15,21H,2-3,10-14,16H2,1H3/t21-/m1/s1
InChIKeySYHWVWWMKAQUHU-OAQYLSRUSA-N
MW441.55 g/mol
LogP2.53
Rot. Bonds4

About (3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one

(3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 40783232) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name(3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
PubChem CID40783232
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
SMILESCc1ccc(CN2C(=O)[C@H]3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1
InChIInChI=1S/C23H27N3O4S/c1-17-4-6-18(7-5-17)16-26-22-15-19(31(28,29)24-11-13-30-14-12-24)8-9-20(22)25-10-2-3-21(25)23(26)27/h4-9,15,21H,2-3,10-14,16H2,1H3/t21-/m1/s1
InChIKeySYHWVWWMKAQUHU-OAQYLSRUSA-N
XLogP2.53
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
4-[[4-[(2,4-dimethylphenyl)methyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
CID 4798169
4-[[(3aS)-4-[(1R)-1-(4-methylphenyl)ethyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl]sulfonyl]morpholine
CID 11922959
(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
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-[(4-methylphenyl)methyl]-5-morpholin-4-ylsulfonylpyridin-2-one
CID 53170592
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
(6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
CID 1482035
6-morpholin-4-ylsulfonyl-4-(pyridin-4-ylmethyl)-1,4-benzothiazin-3-one
CID 46349061
4-[(4-cyclohexyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]benzimidazol-6-yl)sulfonyl]morpholine
CID 4883999
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088

Frequently Asked Questions

What is the IUPAC name of (3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of (3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one (CID 40783232) is (3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for (3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for (3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one is Cc1ccc(CN2C(=O)[C@H]3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1.
What is the InChIKey of (3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is SYHWVWWMKAQUHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-17-4-6-18(7-5-17)16-26-22-15-19(31(28,29)24-11-13-30-14-12-24)8-9-20(22)25-10-2-3-21(25)23(26)27/h4-9,15,21H,2-3,10-14,16H2,1H3/t21-/m1/s1.
What are the key properties of (3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
(3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 441.55 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 40783232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).