(3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

C19H20N4O3 — CID 134811134

IUPAC(3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCOc1cncc(NC(=O)C2=NO[C@@H]3CN(Cc4ccccc4)C[C@H]23)c1
InChIInChI=1S/C19H20N4O3/c1-25-15-7-14(8-20-9-15)21-19(24)18-16-11-23(12-17(16)26-22-18)10-13-5-3-2-4-6-13/h2-9,16-17H,10-12H2,1H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyNJEMSSZERYNLQZ-DLBZAZTESA-N
MW352.39 g/mol
LogP1.92
Rot. Bonds5

About (3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

(3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 134811134) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID134811134
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCOc1cncc(NC(=O)C2=NO[C@@H]3CN(Cc4ccccc4)C[C@H]23)c1
InChIInChI=1S/C19H20N4O3/c1-25-15-7-14(8-20-9-15)21-19(24)18-16-11-23(12-17(16)26-22-18)10-13-5-3-2-4-6-13/h2-9,16-17H,10-12H2,1H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyNJEMSSZERYNLQZ-DLBZAZTESA-N
XLogP1.92
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 134808021
(3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803979
(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803986
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
(2S)-4-benzyl-N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]morpholine-2-carboxamide
CID 95775872
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3aS,4R,7aS)-6-[(3-methoxyphenyl)methyl]-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155875444
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
2-chloro-3-fluoro-N-(5-methoxy-3-pyridinyl)benzamide
CID 167914388

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 134811134) is (3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is COc1cncc(NC(=O)C2=NO[C@@H]3CN(Cc4ccccc4)C[C@H]23)c1.
What is the InChIKey of (3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is NJEMSSZERYNLQZ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-15-7-14(8-20-9-15)21-19(24)18-16-11-23(12-17(16)26-22-18)10-13-5-3-2-4-6-13/h2-9,16-17H,10-12H2,1H3,(H,21,24)/t16-,17+/m0/s1.
What are the key properties of (3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 134811134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).