(6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

C29H36N4O5S — CID 11584828

IUPAC(6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)N2CCC(=O)N3[C@@H](C4CCCCC4)C(=O)N(CCc4ccccc4)C[C@H]23)cc1
InChIInChI=1S/C29H36N4O5S/c1-39(37,38)24-14-12-23(13-15-24)30-29(36)32-19-17-26(34)33-25(32)20-31(18-16-21-8-4-2-5-9-21)28(35)27(33)22-10-6-3-7-11-22/h2,4-5,8-9,12-15,22,25,27H,3,6-7,10-11,16-20H2,1H3,(H,30,36)/t25-,27+/m1/s1
InChIKeyXYFMWSOUZSEXOK-VPUSJEBWSA-N
MW552.70 g/mol
LogP3.52
Rot. Bonds6

About (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

(6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 11584828) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
PubChem CID11584828
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Name(6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)N2CCC(=O)N3[C@@H](C4CCCCC4)C(=O)N(CCc4ccccc4)C[C@H]23)cc1
InChIInChI=1S/C29H36N4O5S/c1-39(37,38)24-14-12-23(13-15-24)30-29(36)32-19-17-26(34)33-25(32)20-31(18-16-21-8-4-2-5-9-21)28(35)27(33)22-10-6-3-7-11-22/h2,4-5,8-9,12-15,22,25,27H,3,6-7,10-11,16-20H2,1H3,(H,30,36)/t25-,27+/m1/s1
InChIKeyXYFMWSOUZSEXOK-VPUSJEBWSA-N
XLogP3.52
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide with MolForge

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Related Compounds

2-cyclopentyl-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 71939005
N-(3,3-diphenylpropyl)-4,8-dioxo-9-(2-phenylethyl)-7-propan-2-yl-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepine-1-carboxamide
CID 176848122
(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 2471735
(2R)-N-[(1S)-2-[(3aR,7aS)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11525646
(3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140529617
(3R)-3-anilino-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 95239711
(2S)-N-[(1S)-2-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 11634152
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 55468420
(2R)-1-N-(4-methylsulfonylphenyl)pyrrolidine-1,2-dicarboxamide
CID 118772011
N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 95832143
(2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340513
(2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 143118348

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The IUPAC name of (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (CID 11584828) is (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The canonical SMILES for (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is CS(=O)(=O)c1ccc(NC(=O)N2CCC(=O)N3[C@@H](C4CCCCC4)C(=O)N(CCc4ccccc4)C[C@H]23)cc1.
What is the InChIKey of (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The InChIKey is XYFMWSOUZSEXOK-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-39(37,38)24-14-12-23(13-15-24)30-29(36)32-19-17-26(34)33-25(32)20-31(18-16-21-8-4-2-5-9-21)28(35)27(33)22-10-6-3-7-11-22/h2,4-5,8-9,12-15,22,25,27H,3,6-7,10-11,16-20H2,1H3,(H,30,36)/t25-,27+/m1/s1.
What are the key properties of (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
(6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-6-cyclohexyl-N-(4-methylsulfonylphenyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 11584828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).