(6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid

C18H29N5O6S — CID 154922232

IUPAC(6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid
SMILESCC[C@@H]1[C@H](C(=O)NCCCn2ccnc2)C[C@@H]2CN(S(C)(=O)=O)CC(=O)N21.O=CO
InChIInChI=1S/C17H27N5O4S.CH2O2/c1-3-15-14(17(24)19-5-4-7-20-8-6-18-12-20)9-13-10-21(27(2,25)26)11-16(23)22(13)15;2-1-3/h6,8,12-15H,3-5,7,9-11H2,1-2H3,(H,19,24);1H,(H,2,3)/t13-,14-,15-;/m1./s1
InChIKeyHUQBHETZJUWMEK-RFMLDLTKSA-N
MW443.53 g/mol
LogP-0.64
Rot. Bonds7

About (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid

(6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid (PubChem CID 154922232) has the molecular formula C18H29N5O6S and a molecular weight of 443.53 g/mol. Its IUPAC name is (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid.

Molecular Properties

Compound Name(6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid
PubChem CID154922232
Molecular FormulaC18H29N5O6S
Molecular Weight443.53 g/mol
Exact Mass443.18
IUPAC Name(6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid
SMILESCC[C@@H]1[C@H](C(=O)NCCCn2ccnc2)C[C@@H]2CN(S(C)(=O)=O)CC(=O)N21.O=CO
InChIInChI=1S/C17H27N5O4S.CH2O2/c1-3-15-14(17(24)19-5-4-7-20-8-6-18-12-20)9-13-10-21(27(2,25)26)11-16(23)22(13)15;2-1-3/h6,8,12-15H,3-5,7,9-11H2,1-2H3,(H,19,24);1H,(H,2,3)/t13-,14-,15-;/m1./s1
InChIKeyHUQBHETZJUWMEK-RFMLDLTKSA-N
XLogP-0.64
TPSA141.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid with MolForge

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Related Compounds

(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 27026398
(3S)-1-cyclopropyl-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94617423
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628324
N-(3-imidazol-1-ylpropyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925993
(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716070
3-imidazol-1-ylpropylurea
CID 22179621
1-(2-ethoxyphenyl)-N-(4-imidazol-1-ylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 55981320
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
1-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 17082326
trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide
CID 97084572
N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidin-4-amine
CID 61494543

Frequently Asked Questions

What is the IUPAC name of (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid?
The IUPAC name of (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid (CID 154922232) is (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid.
What is the SMILES notation for (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid?
The canonical SMILES for (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid is CC[C@@H]1[C@H](C(=O)NCCCn2ccnc2)C[C@@H]2CN(S(C)(=O)=O)CC(=O)N21.O=CO.
What is the InChIKey of (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid?
The InChIKey is HUQBHETZJUWMEK-RFMLDLTKSA-N. The full InChI is InChI=1S/C17H27N5O4S.CH2O2/c1-3-15-14(17(24)19-5-4-7-20-8-6-18-12-20)9-13-10-21(27(2,25)26)11-16(23)22(13)15;2-1-3/h6,8,12-15H,3-5,7,9-11H2,1-2H3,(H,19,24);1H,(H,2,3)/t13-,14-,15-;/m1./s1.
What are the key properties of (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid?
(6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid has a molecular weight of 443.53 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8aR)-6-ethyl-N-(3-imidazol-1-ylpropyl)-2-methylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide;formic acid is sourced from PubChem (CID 154922232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).