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

C18H18N4O3 — CID 134806301

IUPAC(3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCOc1ccc(NC(=O)C2=NO[C@@H]3CN(c4cccnc4)C[C@H]23)cc1
InChIInChI=1S/C18H18N4O3/c1-24-14-6-4-12(5-7-14)20-18(23)17-15-10-22(11-16(15)25-21-17)13-3-2-8-19-9-13/h2-9,15-16H,10-11H2,1H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyULGMZWWTMWAQQL-JKSUJKDBSA-N
MW338.37 g/mol
LogP1.92
Rot. Bonds4

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

(3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 134806301) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID134806301
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCOc1ccc(NC(=O)C2=NO[C@@H]3CN(c4cccnc4)C[C@H]23)cc1
InChIInChI=1S/C18H18N4O3/c1-24-14-6-4-12(5-7-14)20-18(23)17-15-10-22(11-16(15)25-21-17)13-3-2-8-19-9-13/h2-9,15-16H,10-11H2,1H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyULGMZWWTMWAQQL-JKSUJKDBSA-N
XLogP1.92
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 134806301) is (3aR,6aS)-N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is COc1ccc(NC(=O)C2=NO[C@@H]3CN(c4cccnc4)C[C@H]23)cc1.
What is the InChIKey of (3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is ULGMZWWTMWAQQL-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-24-14-6-4-12(5-7-14)20-18(23)17-15-10-22(11-16(15)25-21-17)13-3-2-8-19-9-13/h2-9,15-16H,10-11H2,1H3,(H,20,23)/t15-,16+/m0/s1.
What are the key properties of (3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-(4-methoxyphenyl)-5-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 134806301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).