1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid

C23H33N3O5 — CID 171708076

IUPAC1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid
SMILESCC(=O)O.COc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C21H29N3O3.C2H4O2/c1-27-17-8-6-15(7-9-17)21-18-12-22-11-16(18)13-24(21)20(26)14-23-10-4-2-3-5-19(23)25;1-2(3)4/h6-9,16,18,21-22H,2-5,10-14H2,1H3;1H3,(H,3,4)/t16-,18-,21+;/m0./s1
InChIKeyQERLMMINBWIONN-OZUMPETPSA-N
MW431.53 g/mol
LogP1.91
Rot. Bonds4

About 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid

1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid (PubChem CID 171708076) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid.

Molecular Properties

Compound Name1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid
PubChem CID171708076
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid
SMILESCC(=O)O.COc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C21H29N3O3.C2H4O2/c1-27-17-8-6-15(7-9-17)21-18-12-22-11-16(18)13-24(21)20(26)14-23-10-4-2-3-5-19(23)25;1-2(3)4/h6-9,16,18,21-22H,2-5,10-14H2,1H3;1H3,(H,3,4)/t16-,18-,21+;/m0./s1
InChIKeyQERLMMINBWIONN-OZUMPETPSA-N
XLogP1.91
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid
CID 171708225
1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 72866406
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 166617006
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone;hydrochloride
CID 171711394
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone;hydrochloride
CID 171709290
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 171711097
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone;hydrochloride
CID 171709714
1-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 124940745
1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72837856
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 171709417
1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 33365745
1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8677198

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid?
The IUPAC name of 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid (CID 171708076) is 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid.
What is the SMILES notation for 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid?
The canonical SMILES for 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid is CC(=O)O.COc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)CN2CCCCCC2=O)cc1.
What is the InChIKey of 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid?
The InChIKey is QERLMMINBWIONN-OZUMPETPSA-N. The full InChI is InChI=1S/C21H29N3O3.C2H4O2/c1-27-17-8-6-15(7-9-17)21-18-12-22-11-16(18)13-24(21)20(26)14-23-10-4-2-3-5-19(23)25;1-2(3)4/h6-9,16,18,21-22H,2-5,10-14H2,1H3;1H3,(H,3,4)/t16-,18-,21+;/m0./s1.
What are the key properties of 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid?
1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid has a molecular weight of 431.53 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]azepan-2-one;acetic acid is sourced from PubChem (CID 171708076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).