(3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H25ClN2O3 — CID 99989425

IUPAC(3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1
InChIInChI=1S/C23H25ClN2O3/c24-16-9-7-15(8-10-16)23(11-3-4-12-23)22(29)25-13-17(14-25)26-20(27)18-5-1-2-6-19(18)21(26)28/h1-2,7-10,17-19H,3-6,11-14H2/t18-,19+
InChIKeyGDDSBNUHFMZUCM-KDURUIRLSA-N
MW412.92 g/mol
LogP3.31
Rot. Bonds3

About (3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99989425) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99989425
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name(3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1
InChIInChI=1S/C23H25ClN2O3/c24-16-9-7-15(8-10-16)23(11-3-4-12-23)22(29)25-13-17(14-25)26-20(27)18-5-1-2-6-19(18)21(26)28/h1-2,7-10,17-19H,3-6,11-14H2/t18-,19+
InChIKeyGDDSBNUHFMZUCM-KDURUIRLSA-N
XLogP3.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclopentyl]methanone;hydrochloride
CID 120655672
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 120657064
[1-(4-chlorophenyl)cyclopentyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153385
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 119409853
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxamide
CID 56813691
3-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121156930
[1-(4-chlorophenyl)cyclopentyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401297
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648
[1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone
CID 110149106
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
[1-(4-chlorophenyl)cyclopentyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55642127

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99989425) is (3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1.
What is the InChIKey of (3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GDDSBNUHFMZUCM-KDURUIRLSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c24-16-9-7-15(8-10-16)23(11-3-4-12-23)22(29)25-13-17(14-25)26-20(27)18-5-1-2-6-19(18)21(26)28/h1-2,7-10,17-19H,3-6,11-14H2/t18-,19+.
What are the key properties of (3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 412.92 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99989425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).