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

C19H25N3O3 — CID 56858419

IUPACN-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)c1
InChIInChI=1S/C19H25N3O3/c1-11(2)7-15-19(25)22-10-14(9-16(22)18(24)21-15)20-17(23)13-6-4-5-12(3)8-13/h4-6,8,11,14-16H,7,9-10H2,1-3H3,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1
InChIKeyGFETXPUDMPKGTN-XHSDSOJGSA-N
MW343.43 g/mol
LogP1.24
Rot. Bonds4

About 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

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 (PubChem CID 56858419) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide
PubChem CID56858419
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)c1
InChIInChI=1S/C19H25N3O3/c1-11(2)7-15-19(25)22-10-14(9-16(22)18(24)21-15)20-17(23)13-6-4-5-12(3)8-13/h4-6,8,11,14-16H,7,9-10H2,1-3H3,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1
InChIKeyGFETXPUDMPKGTN-XHSDSOJGSA-N
XLogP1.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[(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-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 126460947
1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea
CID 126461486
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]-4-methylbenzamide
CID 56918775
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
(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857307
1-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
CID 56856643
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
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide
CID 131890637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)c1.
What is the InChIKey of 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?
The InChIKey is GFETXPUDMPKGTN-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-11(2)7-15-19(25)22-10-14(9-16(22)18(24)21-15)20-17(23)13-6-4-5-12(3)8-13/h4-6,8,11,14-16H,7,9-10H2,1-3H3,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 343.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56858419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).