N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide

C16H19N3O4 — CID 56918775

IUPACN-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CO)C(=O)N3C2)cc1
InChIInChI=1S/C16H19N3O4/c1-9-2-4-10(5-3-9)14(21)17-11-6-13-15(22)18-12(8-20)16(23)19(13)7-11/h2-5,11-13,20H,6-8H2,1H3,(H,17,21)(H,18,22)/t11-,12+,13-/m0/s1
InChIKeyNQVGCRJFXVOEHF-XQQFMLRXSA-N
MW317.35 g/mol
LogP-0.81
Rot. Bonds3

About N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide

N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide (PubChem CID 56918775) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
PubChem CID56918775
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC NameN-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CO)C(=O)N3C2)cc1
InChIInChI=1S/C16H19N3O4/c1-9-2-4-10(5-3-9)14(21)17-11-6-13-15(22)18-12(8-20)16(23)19(13)7-11/h2-5,11-13,20H,6-8H2,1H3,(H,17,21)(H,18,22)/t11-,12+,13-/m0/s1
InChIKeyNQVGCRJFXVOEHF-XQQFMLRXSA-N
XLogP-0.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56860437
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(trifluoromethyl)benzamide
CID 56859454
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-bromobenzamide
CID 56856160
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-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56858734
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide
CID 56858419
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide
CID 56852909
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-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
1-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
CID 56859884
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methoxybenzamide
CID 56854013

Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide?
The IUPAC name of N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide (CID 56918775) is N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide?
The canonical SMILES for N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CO)C(=O)N3C2)cc1.
What is the InChIKey of N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide?
The InChIKey is NQVGCRJFXVOEHF-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-9-2-4-10(5-3-9)14(21)17-11-6-13-15(22)18-12(8-20)16(23)19(13)7-11/h2-5,11-13,20H,6-8H2,1H3,(H,17,21)(H,18,22)/t11-,12+,13-/m0/s1.
What are the key properties of N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide?
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide has a molecular weight of 317.35 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide is sourced from PubChem (CID 56918775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).