4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide

C21H22ClN3O3 — CID 67395941

IUPAC4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide
SMILESCOc1nc(C(=C[C@H]2CCC(=O)N2)c2ccc(C(=O)N(C)C)cc2)ccc1Cl
InChIInChI=1S/C21H22ClN3O3/c1-25(2)21(27)14-6-4-13(5-7-14)16(12-15-8-11-19(26)23-15)18-10-9-17(22)20(24-18)28-3/h4-7,9-10,12,15H,8,11H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyMDAXDYYQGIKKLJ-OAHLLOKOSA-N
MW399.88 g/mol
LogP3.16
Rot. Bonds5

About 4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide

4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide (PubChem CID 67395941) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide
PubChem CID67395941
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide
SMILESCOc1nc(C(=C[C@H]2CCC(=O)N2)c2ccc(C(=O)N(C)C)cc2)ccc1Cl
InChIInChI=1S/C21H22ClN3O3/c1-25(2)21(27)14-6-4-13(5-7-14)16(12-15-8-11-19(26)23-15)18-10-9-17(22)20(24-18)28-3/h4-7,9-10,12,15H,8,11H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyMDAXDYYQGIKKLJ-OAHLLOKOSA-N
XLogP3.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide (CID 67395941) is 4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide is COc1nc(C(=C[C@H]2CCC(=O)N2)c2ccc(C(=O)N(C)C)cc2)ccc1Cl.
What is the InChIKey of 4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide?
The InChIKey is MDAXDYYQGIKKLJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-25(2)21(27)14-6-4-13(5-7-14)16(12-15-8-11-19(26)23-15)18-10-9-17(22)20(24-18)28-3/h4-7,9-10,12,15H,8,11H2,1-3H3,(H,23,26)/t15-/m1/s1.
What are the key properties of 4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide?
4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide has a molecular weight of 399.88 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloro-6-methoxy-2-pyridinyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 67395941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).