N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide

C19H23N5O4S — CID 162850097

IUPACN-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N[C@@H]2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H]3C2)c1
InChIInChI=1S/C19H23N5O4S/c1-23-11-17(20-12-23)29(27,28)22-14-7-8-24-16(10-14)18(25)21-15(19(24)26)9-13-5-3-2-4-6-13/h2-6,11-12,14-16,22H,7-10H2,1H3,(H,21,25)/t14-,15-,16+/m1/s1
InChIKeyKMZWTUSTMJXWLG-OAGGEKHMSA-N
MW417.49 g/mol
LogP-0.20
Rot. Bonds5

About N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide

N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 162850097) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide
PubChem CID162850097
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC NameN-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N[C@@H]2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H]3C2)c1
InChIInChI=1S/C19H23N5O4S/c1-23-11-17(20-12-23)29(27,28)22-14-7-8-24-16(10-14)18(25)21-15(19(24)26)9-13-5-3-2-4-6-13/h2-6,11-12,14-16,22H,7-10H2,1H3,(H,21,25)/t14-,15-,16+/m1/s1
InChIKeyKMZWTUSTMJXWLG-OAGGEKHMSA-N
XLogP-0.20
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide
CID 118022883
(3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 162811030
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid
CID 163165483
3-[(3S,8R,9aS)-8-[(4-chlorophenyl)sulfonylamino]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl]propanoic acid
CID 163130628
(3R,7S,8aS)-7-(benzylamino)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853219
N-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 3852850
(3R,7S,8aS)-3-benzyl-7-[(2-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853027
(2S)-N-[(3S,8R,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-hydroxypropanamide
CID 162806851
(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 155565792
(3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160762
(7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856235

Frequently Asked Questions

What is the IUPAC name of N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide (CID 162850097) is N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N[C@@H]2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H]3C2)c1.
What is the InChIKey of N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is KMZWTUSTMJXWLG-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-23-11-17(20-12-23)29(27,28)22-14-7-8-24-16(10-14)18(25)21-15(19(24)26)9-13-5-3-2-4-6-13/h2-6,11-12,14-16,22H,7-10H2,1H3,(H,21,25)/t14-,15-,16+/m1/s1.
What are the key properties of N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide?
N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 417.49 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,8R,9aS)-3-benzyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 162850097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).