1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride

C23H34ClN3O3 — CID 171709528

IUPAC1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride
SMILESCCOCC(=O)N1CCC(C(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)CC1.Cl
InChIInChI=1S/C23H33N3O3.ClH/c1-3-29-16-21(27)25-11-9-18(10-12-25)23(28)26-14-19-13-24(2)22(20(19)15-26)17-7-5-4-6-8-17;/h4-8,18-20,22H,3,9-16H2,1-2H3;1H/t19-,20+,22-;/m0./s1
InChIKeyLJSRFZSTFCEGLV-XVSUUXGCSA-N
MW436.00 g/mol
LogP2.44
Rot. Bonds5

About 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride

1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride (PubChem CID 171709528) has the molecular formula C23H34ClN3O3 and a molecular weight of 436.00 g/mol. Its IUPAC name is 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride
PubChem CID171709528
Molecular FormulaC23H34ClN3O3
Molecular Weight436.00 g/mol
Exact Mass435.23
IUPAC Name1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride
SMILESCCOCC(=O)N1CCC(C(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)CC1.Cl
InChIInChI=1S/C23H33N3O3.ClH/c1-3-29-16-21(27)25-11-9-18(10-12-25)23(28)26-14-19-13-24(2)22(20(19)15-26)17-7-5-4-6-8-17;/h4-8,18-20,22H,3,9-16H2,1-2H3;1H/t19-,20+,22-;/m0./s1
InChIKeyLJSRFZSTFCEGLV-XVSUUXGCSA-N
XLogP2.44
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(azepan-1-yl)butane-1,4-dione;hydrochloride
CID 171707716
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenoxypropan-1-one;hydrochloride
CID 171707746
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 171710214
2-ethoxy-1-[4-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)piperidin-1-yl]ethanone
CID 165422608
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone;hydrochloride
CID 171711431
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxyphenyl)methanone;hydrochloride
CID 171711954
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-ethoxyethanone
CID 60637524
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
2-ethoxy-1-(4-phenoxypiperidin-1-yl)ethanone
CID 61381248
2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 171707120
2-ethoxy-1-[4-[3-[(3-hydroxyphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 166619515

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride?
The IUPAC name of 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride (CID 171709528) is 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride?
The canonical SMILES for 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride is CCOCC(=O)N1CCC(C(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)CC1.Cl.
What is the InChIKey of 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride?
The InChIKey is LJSRFZSTFCEGLV-XVSUUXGCSA-N. The full InChI is InChI=1S/C23H33N3O3.ClH/c1-3-29-16-21(27)25-11-9-18(10-12-25)23(28)26-14-19-13-24(2)22(20(19)15-26)17-7-5-4-6-8-17;/h4-8,18-20,22H,3,9-16H2,1-2H3;1H/t19-,20+,22-;/m0./s1.
What are the key properties of 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride?
1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride has a molecular weight of 436.00 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride is sourced from PubChem (CID 171709528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).