(3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

C19H21N5O2 — CID 134808377

IUPAC(3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCN(C)c1cccc(NC(=O)C2=NO[C@@H]3CN(c4cccnc4)C[C@H]23)c1
InChIInChI=1S/C19H21N5O2/c1-23(2)14-6-3-5-13(9-14)21-19(25)18-16-11-24(12-17(16)26-22-18)15-7-4-8-20-10-15/h3-10,16-17H,11-12H2,1-2H3,(H,21,25)/t16-,17+/m0/s1
InChIKeyGAVNUGOGTHCAQF-DLBZAZTESA-N
MW351.41 g/mol
LogP1.98
Rot. Bonds4

About (3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

(3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 134808377) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID134808377
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCN(C)c1cccc(NC(=O)C2=NO[C@@H]3CN(c4cccnc4)C[C@H]23)c1
InChIInChI=1S/C19H21N5O2/c1-23(2)14-6-3-5-13(9-14)21-19(25)18-16-11-24(12-17(16)26-22-18)15-7-4-8-20-10-15/h3-10,16-17H,11-12H2,1-2H3,(H,21,25)/t16-,17+/m0/s1
InChIKeyGAVNUGOGTHCAQF-DLBZAZTESA-N
XLogP1.98
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 134808377) is (3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is CN(C)c1cccc(NC(=O)C2=NO[C@@H]3CN(c4cccnc4)C[C@H]23)c1.
What is the InChIKey of (3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is GAVNUGOGTHCAQF-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21N5O2/c1-23(2)14-6-3-5-13(9-14)21-19(25)18-16-11-24(12-17(16)26-22-18)15-7-4-8-20-10-15/h3-10,16-17H,11-12H2,1-2H3,(H,21,25)/t16-,17+/m0/s1.
What are the key properties of (3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[3-(dimethylamino)phenyl]-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 134808377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).