3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride

C23H29Cl2N3O3 — CID 171330239

IUPAC3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(CCn4c(=O)oc5ccccc54)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C23H27N3O3.2ClH/c1-24-13-17-14-25(11-12-26-20-5-3-4-6-21(20)29-23(26)27)15-19(17)22(24)16-7-9-18(28-2)10-8-16;;/h3-10,17,19,22H,11-15H2,1-2H3;2*1H/t17-,19+,22+;;/m0../s1
InChIKeyLQBVRZCGWHGEMI-ZJZMBGPLSA-N
MW466.41 g/mol
LogP3.68
Rot. Bonds5

About 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride

3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride (PubChem CID 171330239) has the molecular formula C23H29Cl2N3O3 and a molecular weight of 466.41 g/mol. Its IUPAC name is 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride
PubChem CID171330239
Molecular FormulaC23H29Cl2N3O3
Molecular Weight466.41 g/mol
Exact Mass465.16
IUPAC Name3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(CCn4c(=O)oc5ccccc54)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C23H27N3O3.2ClH/c1-24-13-17-14-25(11-12-26-20-5-3-4-6-21(20)29-23(26)27)15-19(17)22(24)16-7-9-18(28-2)10-8-16;;/h3-10,17,19,22H,11-15H2,1-2H3;2*1H/t17-,19+,22+;;/m0../s1
InChIKeyLQBVRZCGWHGEMI-ZJZMBGPLSA-N
XLogP3.68
TPSA50.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride with MolForge

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Related Compounds

(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171711507
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 171329567
1-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171713411
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55560577
3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
CID 102682271
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 27374839
(3R,3aS,6aS)-5-(cyclopentylmethylsulfonyl)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708579
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329615
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride
CID 171709977

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride?
The IUPAC name of 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride (CID 171330239) is 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride.
What is the SMILES notation for 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride?
The canonical SMILES for 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride is COc1ccc([C@@H]2[C@@H]3CN(CCn4c(=O)oc5ccccc54)C[C@@H]3CN2C)cc1.Cl.Cl.
What is the InChIKey of 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride?
The InChIKey is LQBVRZCGWHGEMI-ZJZMBGPLSA-N. The full InChI is InChI=1S/C23H27N3O3.2ClH/c1-24-13-17-14-25(11-12-26-20-5-3-4-6-21(20)29-23(26)27)15-19(17)22(24)16-7-9-18(28-2)10-8-16;;/h3-10,17,19,22H,11-15H2,1-2H3;2*1H/t17-,19+,22+;;/m0../s1.
What are the key properties of 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride?
3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride has a molecular weight of 466.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride is sourced from PubChem (CID 171330239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).