6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one

C20H17ClN4O2 — CID 177188758

IUPAC6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one
SMILESO=C1[C@@H](Cc2ccc(Cl)nc2)CCN1c1ccc(-c2ccncc2)c(=O)[nH]1
InChIInChI=1S/C20H17ClN4O2/c21-17-3-1-13(12-23-17)11-15-7-10-25(20(15)27)18-4-2-16(19(26)24-18)14-5-8-22-9-6-14/h1-6,8-9,12,15H,7,10-11H2,(H,24,26)/t15-/m1/s1
InChIKeyKSEKWJZRCRQNSB-OAHLLOKOSA-N
MW380.84 g/mol
LogP3.08
Rot. Bonds4

About 6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one

6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 177188758) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one
PubChem CID177188758
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one
SMILESO=C1[C@@H](Cc2ccc(Cl)nc2)CCN1c1ccc(-c2ccncc2)c(=O)[nH]1
InChIInChI=1S/C20H17ClN4O2/c21-17-3-1-13(12-23-17)11-15-7-10-25(20(15)27)18-4-2-16(19(26)24-18)14-5-8-22-9-6-14/h1-6,8-9,12,15H,7,10-11H2,(H,24,26)/t15-/m1/s1
InChIKeyKSEKWJZRCRQNSB-OAHLLOKOSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one (CID 177188758) is 6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one is O=C1[C@@H](Cc2ccc(Cl)nc2)CCN1c1ccc(-c2ccncc2)c(=O)[nH]1.
What is the InChIKey of 6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is KSEKWJZRCRQNSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c21-17-3-1-13(12-23-17)11-15-7-10-25(20(15)27)18-4-2-16(19(26)24-18)14-5-8-22-9-6-14/h1-6,8-9,12,15H,7,10-11H2,(H,24,26)/t15-/m1/s1.
What are the key properties of 6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one?
6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 380.84 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[(6-chloro-3-pyridinyl)methyl]-2-oxopyrrolidin-1-yl]-3-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 177188758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).