1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride

C17H25Cl2N3O — CID 154904579

IUPAC1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CCCN1c1ccc(CN2CC[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C17H23N3O.2ClH/c21-17-2-1-8-20(17)15-5-3-13(4-6-15)12-19-9-7-14-10-18-11-16(14)19;;/h3-6,14,16,18H,1-2,7-12H2;2*1H/t14-,16+;;/m0../s1
InChIKeyOWPMEZLBJPUCPX-HSAGCVDLSA-N
MW358.31 g/mol
LogP2.45
Rot. Bonds3

About 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride

1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride (PubChem CID 154904579) has the molecular formula C17H25Cl2N3O and a molecular weight of 358.31 g/mol. Its IUPAC name is 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride
PubChem CID154904579
Molecular FormulaC17H25Cl2N3O
Molecular Weight358.31 g/mol
Exact Mass357.14
IUPAC Name1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CCCN1c1ccc(CN2CC[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C17H23N3O.2ClH/c21-17-2-1-8-20(17)15-5-3-13(4-6-15)12-19-9-7-14-10-18-11-16(14)19;;/h3-6,14,16,18H,1-2,7-12H2;2*1H/t14-,16+;;/m0../s1
InChIKeyOWPMEZLBJPUCPX-HSAGCVDLSA-N
XLogP2.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride with MolForge

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Related Compounds

1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681260
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[(4-ethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678074
(3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride
CID 154905300
1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678143
(2S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-2-carboxamide
CID 119694507
N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 119303551
1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 156608413
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
2-hydroxy-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 110013970
1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one
CID 118784772
1-(4-piperazin-1-ylphenyl)pyrrolidin-2-one
CID 82513628

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride?
The IUPAC name of 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride (CID 154904579) is 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride.
What is the SMILES notation for 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride?
The canonical SMILES for 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride is Cl.Cl.O=C1CCCN1c1ccc(CN2CC[C@H]3CNC[C@H]32)cc1.
What is the InChIKey of 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride?
The InChIKey is OWPMEZLBJPUCPX-HSAGCVDLSA-N. The full InChI is InChI=1S/C17H23N3O.2ClH/c21-17-2-1-8-20(17)15-5-3-13(4-6-15)12-19-9-7-14-10-18-11-16(14)19;;/h3-6,14,16,18H,1-2,7-12H2;2*1H/t14-,16+;;/m0../s1.
What are the key properties of 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride?
1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride has a molecular weight of 358.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride is sourced from PubChem (CID 154904579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).