(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

C22H25ClN2O4 — CID 26342827

IUPAC(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cccc(CN2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)c1
InChIInChI=1S/C22H25ClN2O4/c1-27-18-4-2-3-15(9-18)13-25-17(5-6-22(25)26)7-8-24-12-16-10-20-21(11-19(16)23)29-14-28-20/h2-4,9-11,17,24H,5-8,12-14H2,1H3/t17-/m0/s1
InChIKeyDEFRAKHAPCZYJF-KRWDZBQOSA-N
MW416.91 g/mol
LogP3.75
Rot. Bonds8

About (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 26342827) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID26342827
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cccc(CN2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)c1
InChIInChI=1S/C22H25ClN2O4/c1-27-18-4-2-3-15(9-18)13-25-17(5-6-22(25)26)7-8-24-12-16-10-20-21(11-19(16)23)29-14-28-20/h2-4,9-11,17,24H,5-8,12-14H2,1H3/t17-/m0/s1
InChIKeyDEFRAKHAPCZYJF-KRWDZBQOSA-N
XLogP3.75
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 26317065
(5R)-1-[(4-chlorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26356442
5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
CID 45210493
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one
CID 42371726
(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one
CID 42472406
(5R)-1-[2-(dimethylamino)ethyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 125163911
(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
CID 26321183
(5R)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26280880
5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 45249274
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 26283248
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one
CID 42431491
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 42164350

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one (CID 26342827) is (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one is COc1cccc(CN2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)c1.
What is the InChIKey of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is DEFRAKHAPCZYJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-27-18-4-2-3-15(9-18)13-25-17(5-6-22(25)26)7-8-24-12-16-10-20-21(11-19(16)23)29-14-28-20/h2-4,9-11,17,24H,5-8,12-14H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 416.91 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 26342827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).