(3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C20H28N4O3 — CID 133134726

IUPAC(3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C1OCCCN1CCNC(=O)[C@]12CNC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H28N4O3/c25-18(22-7-9-24-8-4-10-27-19(24)26)20-14-21-11-17(20)13-23(15-20)12-16-5-2-1-3-6-16/h1-3,5-6,17,21H,4,7-15H2,(H,22,25)/t17-,20-/m0/s1
InChIKeyZUVKEUGISMHNEW-PXNSSMCTSA-N
MW372.47 g/mol
LogP0.67
Rot. Bonds6

About (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 133134726) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID133134726
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C1OCCCN1CCNC(=O)[C@]12CNC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H28N4O3/c25-18(22-7-9-24-8-4-10-27-19(24)26)20-14-21-11-17(20)13-23(15-20)12-16-5-2-1-3-6-16/h1-3,5-6,17,21H,4,7-15H2,(H,22,25)/t17-,20-/m0/s1
InChIKeyZUVKEUGISMHNEW-PXNSSMCTSA-N
XLogP0.67
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

(3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133113433
2-(2-oxo-1,3-oxazinan-3-yl)ethylcarbamic acid
CID 139512327
N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 72931571
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
(2R)-4-methyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125170393
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
CID 98781096
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50984042
3-chloro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
CID 110707208
N-[2-(2-oxoimidazolidin-1-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 118795910
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 133134726) is (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is O=C1OCCCN1CCNC(=O)[C@]12CNC[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is ZUVKEUGISMHNEW-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H28N4O3/c25-18(22-7-9-24-8-4-10-27-19(24)26)20-14-21-11-17(20)13-23(15-20)12-16-5-2-1-3-6-16/h1-3,5-6,17,21H,4,7-15H2,(H,22,25)/t17-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 133134726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).