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

C21H23N5O3 — CID 134808024

IUPAC(3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESO=C(Nc1ccccc1)C1=NO[C@@H]2CN(c3ccnc(N4CCOCC4)c3)C[C@H]12
InChIInChI=1S/C21H23N5O3/c27-21(23-15-4-2-1-3-5-15)20-17-13-26(14-18(17)29-24-20)16-6-7-22-19(12-16)25-8-10-28-11-9-25/h1-7,12,17-18H,8-11,13-14H2,(H,23,27)/t17-,18+/m0/s1
InChIKeyCQYWWNJJPRSEOB-ZWKOTPCHSA-N
MW393.45 g/mol
LogP1.75
Rot. Bonds4

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

(3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 134808024) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID134808024
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESO=C(Nc1ccccc1)C1=NO[C@@H]2CN(c3ccnc(N4CCOCC4)c3)C[C@H]12
InChIInChI=1S/C21H23N5O3/c27-21(23-15-4-2-1-3-5-15)20-17-13-26(14-18(17)29-24-20)16-6-7-22-19(12-16)25-8-10-28-11-9-25/h1-7,12,17-18H,8-11,13-14H2,(H,23,27)/t17-,18+/m0/s1
InChIKeyCQYWWNJJPRSEOB-ZWKOTPCHSA-N
XLogP1.75
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide with MolForge

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Related Compounds

(3aR,6aS)-N-(1H-indol-5-yl)-5-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 134809311
N-(3-aminophenyl)-2-morpholin-4-ylpyridine-4-carboxamide
CID 22238130
2-methyl-6-morpholin-4-yl-N-phenylpyrimidine-4-carboxamide
CID 109365407
N-(3-acetylphenyl)-4-morpholin-4-ylpyridine-2-carboxamide
CID 109206676
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 109206689
6-morpholin-4-yl-N-phenylpyridazine-3-carboxamide
CID 109114518
5-(6-morpholin-4-yl-3-pyridinyl)-N-phenylpyridine-3-carboxamide
CID 117089330
4-(2-morpholin-4-yl-4-pyridinyl)-N-phenylpyrimidin-2-amine
CID 71458570
2-piperidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyridine-4-carboxamide
CID 109166232
6-morpholin-4-yl-N-pyridin-3-ylpyrimidine-4-carboxamide
CID 91816399
N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155556296
6-morpholin-4-yl-N-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 109153445

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 134808024) is (3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is O=C(Nc1ccccc1)C1=NO[C@@H]2CN(c3ccnc(N4CCOCC4)c3)C[C@H]12.
What is the InChIKey of (3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is CQYWWNJJPRSEOB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23N5O3/c27-21(23-15-4-2-1-3-5-15)20-17-13-26(14-18(17)29-24-20)16-6-7-22-19(12-16)25-8-10-28-11-9-25/h1-7,12,17-18H,8-11,13-14H2,(H,23,27)/t17-,18+/m0/s1.
What are the key properties of (3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-morpholin-4-yl-4-pyridinyl)-N-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 134808024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).