(3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C21H27ClN4O — CID 44564588

IUPAC(3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1nc(-c2ccccc2Cl)cn1C
InChIInChI=1S/C21H27ClN4O/c1-24-14-18(16-8-4-5-9-17(16)22)23-20(24)19-12-15(21(27)25(19)2)13-26-10-6-3-7-11-26/h4-5,8-9,14-15,19H,3,6-7,10-13H2,1-2H3/t15-,19+/m1/s1
InChIKeyLJRKONJQQURGCG-BEFAXECRSA-N
MW386.93 g/mol
LogP3.75
Rot. Bonds4

About (3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44564588) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is (3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44564588
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name(3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1nc(-c2ccccc2Cl)cn1C
InChIInChI=1S/C21H27ClN4O/c1-24-14-18(16-8-4-5-9-17(16)22)23-20(24)19-12-15(21(27)25(19)2)13-26-10-6-3-7-11-26/h4-5,8-9,14-15,19H,3,6-7,10-13H2,1-2H3/t15-,19+/m1/s1
InChIKeyLJRKONJQQURGCG-BEFAXECRSA-N
XLogP3.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 44564588) is (3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1nc(-c2ccccc2Cl)cn1C.
What is the InChIKey of (3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is LJRKONJQQURGCG-BEFAXECRSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-24-14-18(16-8-4-5-9-17(16)22)23-20(24)19-12-15(21(27)25(19)2)13-26-10-6-3-7-11-26/h4-5,8-9,14-15,19H,3,6-7,10-13H2,1-2H3/t15-,19+/m1/s1.
What are the key properties of (3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 386.93 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[4-(2-chlorophenyl)-1-methylimidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44564588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).