(3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione

C18H17ClN2O2 — CID 98445526

IUPAC(3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
SMILESCc1ccc(C[C@@H]2C(=O)N(c3ccc(Cl)cn3)C(=O)[C@H]2C)cc1
InChIInChI=1S/C18H17ClN2O2/c1-11-3-5-13(6-4-11)9-15-12(2)17(22)21(18(15)23)16-8-7-14(19)10-20-16/h3-8,10,12,15H,9H2,1-2H3/t12-,15-/m0/s1
InChIKeyRLBZLIVQMWFZSV-WFASDCNBSA-N
MW328.80 g/mol
LogP3.41
Rot. Bonds3

About (3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione

(3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 98445526) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is (3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
PubChem CID98445526
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name(3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
SMILESCc1ccc(C[C@@H]2C(=O)N(c3ccc(Cl)cn3)C(=O)[C@H]2C)cc1
InChIInChI=1S/C18H17ClN2O2/c1-11-3-5-13(6-4-11)9-15-12(2)17(22)21(18(15)23)16-8-7-14(19)10-20-16/h3-8,10,12,15H,9H2,1-2H3/t12-,15-/m0/s1
InChIKeyRLBZLIVQMWFZSV-WFASDCNBSA-N
XLogP3.41
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-quinolin-2-ylpyrrolidine-2,5-dione
CID 738132
4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 768937
(3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7308281
(3S,4S)-3-methyl-4-[(4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1108196
17-(5-chloro-2-pyridinyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 15997465
4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
CID 79219820
5-chloro-2-(4-methylpyrazol-1-yl)pyridine
CID 66233680
6-(5-chloro-2-pyridinyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 6451973
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
CID 167201777
(3S)-3-[(4-methylphenyl)methyl]-1-pyridin-2-ylpyrrolidine-2,5-dione
CID 846261
5-chloro-1-[(4-methylphenyl)methoxymethyl]pyrimidin-2-one
CID 15650491
N-(5-chloro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 71995121

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione (CID 98445526) is (3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione is Cc1ccc(C[C@@H]2C(=O)N(c3ccc(Cl)cn3)C(=O)[C@H]2C)cc1.
What is the InChIKey of (3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is RLBZLIVQMWFZSV-WFASDCNBSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-11-3-5-13(6-4-11)9-15-12(2)17(22)21(18(15)23)16-8-7-14(19)10-20-16/h3-8,10,12,15H,9H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione?
(3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 328.80 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-chloro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98445526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).