4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride

C18H23Cl2N3O3 — CID 120659035

IUPAC4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)N2C[C@H]3CNC[C@H]3C2)CC1=O.Cl
InChIInChI=1S/C18H22ClN3O3.ClH/c1-25-16-3-2-14(19)5-15(16)22-10-11(4-17(22)23)18(24)21-8-12-6-20-7-13(12)9-21;/h2-3,5,11-13,20H,4,6-10H2,1H3;1H/t11?,12-,13+;
InChIKeyCDFONQWFHXWBPE-XCJHQLQTSA-N
MW400.31 g/mol
LogP1.80
Rot. Bonds3

About 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride

4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120659035) has the molecular formula C18H23Cl2N3O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120659035
Molecular FormulaC18H23Cl2N3O3
Molecular Weight400.31 g/mol
Exact Mass399.11
IUPAC Name4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)N2C[C@H]3CNC[C@H]3C2)CC1=O.Cl
InChIInChI=1S/C18H22ClN3O3.ClH/c1-25-16-3-2-14(19)5-15(16)22-10-11(4-17(22)23)18(24)21-8-12-6-20-7-13(12)9-21;/h2-3,5,11-13,20H,4,6-10H2,1H3;1H/t11?,12-,13+;
InChIKeyCDFONQWFHXWBPE-XCJHQLQTSA-N
XLogP1.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride with MolForge

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Related Compounds

4-(azetidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 134015599
1-(5-chloro-2-methoxyphenyl)-4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)pyrrolidin-2-one
CID 119636314
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 119518045
4-(3-aminopiperidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 119378594
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2,4-difluorophenyl)pyrrolidin-2-one;hydrochloride
CID 120656440
1-(5-chloro-2-methoxyphenyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55330307
1-(5-chloro-2-methoxyphenyl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51148983
1-(5-chloro-2-methoxyphenyl)-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 47005186
1-(5-chloro-2-methoxyphenyl)-4-[2-(4-fluorophenyl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 55563584
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120658746
2-[(2R)-4-[(3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 125132490
1-(5-chloro-2-methoxyphenyl)-4-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 112836375

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride (CID 120659035) is 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride is COc1ccc(Cl)cc1N1CC(C(=O)N2C[C@H]3CNC[C@H]3C2)CC1=O.Cl.
What is the InChIKey of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is CDFONQWFHXWBPE-XCJHQLQTSA-N. The full InChI is InChI=1S/C18H22ClN3O3.ClH/c1-25-16-3-2-14(19)5-15(16)22-10-11(4-17(22)23)18(24)21-8-12-6-20-7-13(12)9-21;/h2-3,5,11-13,20H,4,6-10H2,1H3;1H/t11?,12-,13+;.
What are the key properties of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride?
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 400.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120659035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).