(3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C22H30N4O3 — CID 133109859

IUPAC(3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCn1nc(C)c(CN2C[C@@H]3OC(=O)N(CCc4ccc(OC)cc4)[C@@H]3C2)c1C
InChIInChI=1S/C22H30N4O3/c1-5-26-16(3)19(15(2)23-26)12-24-13-20-21(14-24)29-22(27)25(20)11-10-17-6-8-18(28-4)9-7-17/h6-9,20-21H,5,10-14H2,1-4H3/t20-,21+/m1/s1
InChIKeySCFKNNMVHVQIGQ-RTWAWAEBSA-N
MW398.51 g/mol
LogP2.78
Rot. Bonds7

About (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 133109859) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID133109859
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCn1nc(C)c(CN2C[C@@H]3OC(=O)N(CCc4ccc(OC)cc4)[C@@H]3C2)c1C
InChIInChI=1S/C22H30N4O3/c1-5-26-16(3)19(15(2)23-26)12-24-13-20-21(14-24)29-22(27)25(20)11-10-17-6-8-18(28-4)9-7-17/h6-9,20-21H,5,10-14H2,1-4H3/t20-,21+/m1/s1
InChIKeySCFKNNMVHVQIGQ-RTWAWAEBSA-N
XLogP2.78
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 133109859) is (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CCn1nc(C)c(CN2C[C@@H]3OC(=O)N(CCc4ccc(OC)cc4)[C@@H]3C2)c1C.
What is the InChIKey of (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is SCFKNNMVHVQIGQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-26-16(3)19(15(2)23-26)12-24-13-20-21(14-24)29-22(27)25(20)11-10-17-6-8-18(28-4)9-7-17/h6-9,20-21H,5,10-14H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 398.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 133109859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).