(4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one

C17H18ClN3O — CID 97158629

IUPAC(4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](NCc2cccnc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O/c1-21-16(22)9-15(20-11-12-3-2-8-19-10-12)17(21)13-4-6-14(18)7-5-13/h2-8,10,15,17,20H,9,11H2,1H3/t15-,17-/m1/s1
InChIKeyXTJXJAHGVLMISK-NVXWUHKLSA-N
MW315.80 g/mol
LogP2.80
Rot. Bonds4

About (4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one

(4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one (PubChem CID 97158629) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is (4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one
PubChem CID97158629
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name(4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](NCc2cccnc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O/c1-21-16(22)9-15(20-11-12-3-2-8-19-10-12)17(21)13-4-6-14(18)7-5-13/h2-8,10,15,17,20H,9,11H2,1H3/t15-,17-/m1/s1
InChIKeyXTJXJAHGVLMISK-NVXWUHKLSA-N
XLogP2.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one (CID 97158629) is (4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one is CN1C(=O)C[C@@H](NCc2cccnc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one?
The InChIKey is XTJXJAHGVLMISK-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-21-16(22)9-15(20-11-12-3-2-8-19-10-12)17(21)13-4-6-14(18)7-5-13/h2-8,10,15,17,20H,9,11H2,1H3/t15-,17-/m1/s1.
What are the key properties of (4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one?
(4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one has a molecular weight of 315.80 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one is sourced from PubChem (CID 97158629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).