(6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide

C19H31N7O3 — CID 154570810

IUPAC(6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide
SMILESCCCNC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCCn3cc(C)nn3)[C@@H]2CC)C1
InChIInChI=1S/C19H31N7O3/c1-4-6-21-19(29)24-11-14-9-15(16(5-2)26(14)17(27)12-24)18(28)20-7-8-25-10-13(3)22-23-25/h10,14-16H,4-9,11-12H2,1-3H3,(H,20,28)(H,21,29)/t14-,15-,16-/m0/s1
InChIKeyUBSQJMXEMNCMIF-JYJNAYRXSA-N
MW405.50 g/mol
LogP0.13
Rot. Bonds7

About (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide

(6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide (PubChem CID 154570810) has the molecular formula C19H31N7O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide.

Molecular Properties

Compound Name(6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide
PubChem CID154570810
Molecular FormulaC19H31N7O3
Molecular Weight405.50 g/mol
Exact Mass405.25
IUPAC Name(6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide
SMILESCCCNC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCCn3cc(C)nn3)[C@@H]2CC)C1
InChIInChI=1S/C19H31N7O3/c1-4-6-21-19(29)24-11-14-9-15(16(5-2)26(14)17(27)12-24)18(28)20-7-8-25-10-13(3)22-23-25/h10,14-16H,4-9,11-12H2,1-3H3,(H,20,28)(H,21,29)/t14-,15-,16-/m0/s1
InChIKeyUBSQJMXEMNCMIF-JYJNAYRXSA-N
XLogP0.13
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide with MolForge

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Related Compounds

(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154819816
(6S,7S,8aS)-N-(cyclopropylmethyl)-2-(1,5-dimethylpyrazole-3-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154816958
(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-4-oxo-2-[(E)-3-phenylprop-2-enoyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154565405
(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-4-oxo-2-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 155504100
(6S,7S,8aS)-N-(2-ethoxyethyl)-6-ethyl-4-oxo-2-(2-phenoxyacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 155501101
(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
(6S,7S,8aS)-N-(cyclopropylmethyl)-2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154820487
(6R,7S,8aS)-6-(4-methoxyphenyl)-2-(3-methoxypropanoyl)-4-oxo-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 155507784
4-methyl-1-propyltriazole
CID 59256869
(3S)-1-(2-methoxyethyl)-N-[2-(4-methyltriazol-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 124846690
(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71729926
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171914394

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide?
The IUPAC name of (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide (CID 154570810) is (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide.
What is the SMILES notation for (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide?
The canonical SMILES for (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide is CCCNC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCCn3cc(C)nn3)[C@@H]2CC)C1.
What is the InChIKey of (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide?
The InChIKey is UBSQJMXEMNCMIF-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H31N7O3/c1-4-6-21-19(29)24-11-14-9-15(16(5-2)26(14)17(27)12-24)18(28)20-7-8-25-10-13(3)22-23-25/h10,14-16H,4-9,11-12H2,1-3H3,(H,20,28)(H,21,29)/t14-,15-,16-/m0/s1.
What are the key properties of (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide?
(6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide has a molecular weight of 405.50 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8aS)-6-ethyl-7-N-[2-(4-methyltriazol-1-yl)ethyl]-4-oxo-2-N-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxamide is sourced from PubChem (CID 154570810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).