(14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

C24H27N5O5S — CID 138990226

IUPAC(14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESCOc1ccc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5cnn(C)c5)ccc4OC[C@@H]3C2)cc1
InChIInChI=1S/C24H27N5O5S/c1-27-13-18(12-25-27)17-3-8-23-22(11-17)26-24(30)15-28-9-10-29(14-19(28)16-34-23)35(31,32)21-6-4-20(33-2)5-7-21/h3-8,11-13,19H,9-10,14-16H2,1-2H3,(H,26,30)/t19-/m0/s1
InChIKeyIVYYKWHIDMAWST-IBGZPJMESA-N
MW497.58 g/mol
LogP1.80
Rot. Bonds4

About (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

(14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (PubChem CID 138990226) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.

Molecular Properties

Compound Name(14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
PubChem CID138990226
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name(14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESCOc1ccc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5cnn(C)c5)ccc4OC[C@@H]3C2)cc1
InChIInChI=1S/C24H27N5O5S/c1-27-13-18(12-25-27)17-3-8-23-22(11-17)26-24(30)15-28-9-10-29(14-19(28)16-34-23)35(31,32)21-6-4-20(33-2)5-7-21/h3-8,11-13,19H,9-10,14-16H2,1-2H3,(H,26,30)/t19-/m0/s1
InChIKeyIVYYKWHIDMAWST-IBGZPJMESA-N
XLogP1.80
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one with MolForge

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Related Compounds

(14aR)-10-(3-methoxyphenyl)-2-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990490
(14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990381
(14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990189
(14aR)-2-(3-chlorophenyl)sulfonyl-10-(2-fluoro-3-pyridinyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990351
(14aR)-2-(cyclopentanecarbonyl)-10-(3-methoxyphenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990474
(14aR)-10-(3-methoxyphenyl)-2-propanoyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990469
(14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990373
6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 17139157
(14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990177
4-(4-methoxyphenyl)-1-methylpyrazole
CID 4101323
(14aR)-10-(3,5-dimethyl-1,2-oxazol-4-yl)-7-oxo-N-propyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990423
(14aR)-N-cyclopropyl-10-(3,5-dimethyl-1,2-oxazol-4-yl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990422

Frequently Asked Questions

What is the IUPAC name of (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The IUPAC name of (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (CID 138990226) is (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.
What is the SMILES notation for (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The canonical SMILES for (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is COc1ccc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5cnn(C)c5)ccc4OC[C@@H]3C2)cc1.
What is the InChIKey of (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The InChIKey is IVYYKWHIDMAWST-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-27-13-18(12-25-27)17-3-8-23-22(11-17)26-24(30)15-28-9-10-29(14-19(28)16-34-23)35(31,32)21-6-4-20(33-2)5-7-21/h3-8,11-13,19H,9-10,14-16H2,1-2H3,(H,26,30)/t19-/m0/s1.
What are the key properties of (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
(14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one has a molecular weight of 497.58 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is sourced from PubChem (CID 138990226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).