N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide

C25H23N3O3 — CID 126460692

IUPACN-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1)c1cccc2ccccc12
InChIInChI=1S/C25H23N3O3/c29-23(20-12-6-10-17-9-4-5-11-19(17)20)26-18-14-22-24(30)27-21(25(31)28(22)15-18)13-16-7-2-1-3-8-16/h1-12,18,21-22H,13-15H2,(H,26,29)(H,27,30)/t18-,21-,22-/m0/s1
InChIKeyGXXLZXLBAZIDHK-NYVOZVTQSA-N
MW413.48 g/mol
LogP2.28
Rot. Bonds4

About N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide

N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide (PubChem CID 126460692) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
PubChem CID126460692
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1)c1cccc2ccccc12
InChIInChI=1S/C25H23N3O3/c29-23(20-12-6-10-17-9-4-5-11-19(17)20)26-18-14-22-24(30)27-21(25(31)28(22)15-18)13-16-7-2-1-3-8-16/h1-12,18,21-22H,13-15H2,(H,26,29)(H,27,30)/t18-,21-,22-/m0/s1
InChIKeyGXXLZXLBAZIDHK-NYVOZVTQSA-N
XLogP2.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56860062
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56851956
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide
CID 56855636
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,4-dichlorobenzamide
CID 126461522
N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56859173
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
CID 56854981
N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dichlorobenzamide
CID 56853856
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
CID 56859099
2-amino-N-[(3S,6R,9S,12R,14R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-14-yl]acetamide
CID 153475179
N-[(3S,6S,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 131923915
(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-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5-difluorobenzamide
CID 56857674

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide (CID 126460692) is N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide is O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1)c1cccc2ccccc12.
What is the InChIKey of N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide?
The InChIKey is GXXLZXLBAZIDHK-NYVOZVTQSA-N. The full InChI is InChI=1S/C25H23N3O3/c29-23(20-12-6-10-17-9-4-5-11-19(17)20)26-18-14-22-24(30)27-21(25(31)28(22)15-18)13-16-7-2-1-3-8-16/h1-12,18,21-22H,13-15H2,(H,26,29)(H,27,30)/t18-,21-,22-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide?
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 126460692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).