4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole

C23H29N5O — CID 163305210

IUPAC4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CN3CC[C@H]4[C@@H]3CCN4Cc3cnn(C)c3)c(C)o2)cc1
InChIInChI=1S/C23H29N5O/c1-16-4-6-19(7-5-16)23-25-20(17(2)29-23)15-28-11-9-21-22(28)8-10-27(21)14-18-12-24-26(3)13-18/h4-7,12-13,21-22H,8-11,14-15H2,1-3H3/t21-,22-/m0/s1
InChIKeyLHENPWCVGNCNHF-VXKWHMMOSA-N
MW391.52 g/mol
LogP3.54
Rot. Bonds5

About 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole

4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 163305210) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
PubChem CID163305210
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CN3CC[C@H]4[C@@H]3CCN4Cc3cnn(C)c3)c(C)o2)cc1
InChIInChI=1S/C23H29N5O/c1-16-4-6-19(7-5-16)23-25-20(17(2)29-23)15-28-11-9-21-22(28)8-10-27(21)14-18-12-24-26(3)13-18/h4-7,12-13,21-22H,8-11,14-15H2,1-3H3/t21-,22-/m0/s1
InChIKeyLHENPWCVGNCNHF-VXKWHMMOSA-N
XLogP3.54
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole with MolForge

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Related Compounds

(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459159
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124816025
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777204
(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125256262
[(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-2-yl)methanone
CID 97459164
[(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-cyclopent-3-en-1-ylmethanone
CID 97459188
1-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2-phenylethanol
CID 45195639
2-(4-ethylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 163516668
(3aR,7aR)-4-(cyclopropylmethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422950
ethane;4-ethyl-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 142936013
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanamine
CID 46344053
5-methyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 58951492

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole (CID 163305210) is 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole is Cc1ccc(-c2nc(CN3CC[C@H]4[C@@H]3CCN4Cc3cnn(C)c3)c(C)o2)cc1.
What is the InChIKey of 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is LHENPWCVGNCNHF-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H29N5O/c1-16-4-6-19(7-5-16)23-25-20(17(2)29-23)15-28-11-9-21-22(28)8-10-27(21)14-18-12-24-26(3)13-18/h4-7,12-13,21-22H,8-11,14-15H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 391.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 163305210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).