(3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

C19H21N3O — CID 95803942

IUPAC(3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1ccc(C2=NO[C@@H]3CN(Cc4ccncc4C)C[C@H]23)cc1
InChIInChI=1S/C19H21N3O/c1-13-3-5-15(6-4-13)19-17-11-22(12-18(17)23-21-19)10-16-7-8-20-9-14(16)2/h3-9,17-18H,10-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyVKNIUXSAIYILOP-ZWKOTPCHSA-N
MW307.40 g/mol
LogP2.93
Rot. Bonds3

About (3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

(3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 95803942) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID95803942
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1ccc(C2=NO[C@@H]3CN(Cc4ccncc4C)C[C@H]23)cc1
InChIInChI=1S/C19H21N3O/c1-13-3-5-15(6-4-13)19-17-11-22(12-18(17)23-21-19)10-16-7-8-20-9-14(16)2/h3-9,17-18H,10-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyVKNIUXSAIYILOP-ZWKOTPCHSA-N
XLogP2.93
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of (3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 95803942) is (3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for (3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for (3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is Cc1ccc(C2=NO[C@@H]3CN(Cc4ccncc4C)C[C@H]23)cc1.
What is the InChIKey of (3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is VKNIUXSAIYILOP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21N3O/c1-13-3-5-15(6-4-13)19-17-11-22(12-18(17)23-21-19)10-16-7-8-20-9-14(16)2/h3-9,17-18H,10-12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
(3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 307.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 95803942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).