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

C15H16ClN3O4 — CID 56854981

IUPACN-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1)c1ccccc1Cl
InChIInChI=1S/C15H16ClN3O4/c16-10-4-2-1-3-9(10)13(21)17-8-5-12-14(22)18-11(7-20)15(23)19(12)6-8/h1-4,8,11-12,20H,5-7H2,(H,17,21)(H,18,22)/t8-,11+,12-/m0/s1
InChIKeyCNVKEALUDCFUNU-AXTRIDKLSA-N
MW337.76 g/mol
LogP-0.47
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]-2-chlorobenzamide

N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide (PubChem CID 56854981) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 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]-2-chlorobenzamide.

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]-2-chlorobenzamide
PubChem CID56854981
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC NameN-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1)c1ccccc1Cl
InChIInChI=1S/C15H16ClN3O4/c16-10-4-2-1-3-9(10)13(21)17-8-5-12-14(22)18-11(7-20)15(23)19(12)6-8/h1-4,8,11-12,20H,5-7H2,(H,17,21)(H,18,22)/t8-,11+,12-/m0/s1
InChIKeyCNVKEALUDCFUNU-AXTRIDKLSA-N
XLogP-0.47
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[(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-[(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-[(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
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)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,4-dichlorobenzamide
CID 126461522
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-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
CID 56857038
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-[(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)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methoxybenzamide
CID 56858043

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]-2-chlorobenzamide?
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]-2-chlorobenzamide (CID 56854981) is N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide.
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]-2-chlorobenzamide?
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]-2-chlorobenzamide is O=C(N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1)c1ccccc1Cl.
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]-2-chlorobenzamide?
The InChIKey is CNVKEALUDCFUNU-AXTRIDKLSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c16-10-4-2-1-3-9(10)13(21)17-8-5-12-14(22)18-11(7-20)15(23)19(12)6-8/h1-4,8,11-12,20H,5-7H2,(H,17,21)(H,18,22)/t8-,11+,12-/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]-2-chlorobenzamide?
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide has a molecular weight of 337.76 g/mol, XLogP of -0.47, 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]-2-chlorobenzamide is sourced from PubChem (CID 56854981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).