(6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C23H26N4O4 — CID 154818539

IUPAC(6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(=O)NCc3cccnc3)C[C@H]3CN(C(C)=O)CC(=O)N32)cc1
InChIInChI=1S/C23H26N4O4/c1-15(28)26-13-18-10-20(23(30)25-12-16-4-3-9-24-11-16)22(27(18)21(29)14-26)17-5-7-19(31-2)8-6-17/h3-9,11,18,20,22H,10,12-14H2,1-2H3,(H,25,30)/t18-,20-,22-/m0/s1
InChIKeyFXVNUVFPZJMVMG-VCOUNFBDSA-N
MW422.49 g/mol
LogP1.53
Rot. Bonds5

About (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 154818539) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID154818539
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(=O)NCc3cccnc3)C[C@H]3CN(C(C)=O)CC(=O)N32)cc1
InChIInChI=1S/C23H26N4O4/c1-15(28)26-13-18-10-20(23(30)25-12-16-4-3-9-24-11-16)22(27(18)21(29)14-26)17-5-7-19(31-2)8-6-17/h3-9,11,18,20,22H,10,12-14H2,1-2H3,(H,25,30)/t18-,20-,22-/m0/s1
InChIKeyFXVNUVFPZJMVMG-VCOUNFBDSA-N
XLogP1.53
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Related Compounds

(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
(3R,4R)-1-(4-methoxybenzoyl)-N-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93144938
(3S,4R)-1-(4-methoxybenzoyl)-N-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93144936
1-(4-methoxyphenyl)sulfonyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680456
1-[(3S)-3-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 124947507
(1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 166294994
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 93152793
1-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137105
4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42682063
(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 110087625
1-benzoyl-4-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42681375

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 154818539) is (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is COc1ccc([C@H]2[C@@H](C(=O)NCc3cccnc3)C[C@H]3CN(C(C)=O)CC(=O)N32)cc1.
What is the InChIKey of (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is FXVNUVFPZJMVMG-VCOUNFBDSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15(28)26-13-18-10-20(23(30)25-12-16-4-3-9-24-11-16)22(27(18)21(29)14-26)17-5-7-19(31-2)8-6-17/h3-9,11,18,20,22H,10,12-14H2,1-2H3,(H,25,30)/t18-,20-,22-/m0/s1.
What are the key properties of (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8aS)-2-acetyl-6-(4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 154818539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).