[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen

C22H23ClN4O — CID 160802202

IUPAC[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
SMILESCc1ncccc1C(=O)c1cccc(N2CCNC(c3cccc(Cl)c3)C2)n1.[H][H]
InChIInChI=1S/C22H21ClN4O.H2/c1-15-18(7-4-10-24-15)22(28)19-8-3-9-21(26-19)27-12-11-25-20(14-27)16-5-2-6-17(23)13-16;/h2-10,13,20,25H,11-12,14H2,1H3;1H
InChIKeySDFOGLALHGQRHI-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.07
Rot. Bonds4

About [6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen

[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen (PubChem CID 160802202) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is [6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen.

Molecular Properties

Compound Name[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
PubChem CID160802202
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
SMILESCc1ncccc1C(=O)c1cccc(N2CCNC(c3cccc(Cl)c3)C2)n1.[H][H]
InChIInChI=1S/C22H21ClN4O.H2/c1-15-18(7-4-10-24-15)22(28)19-8-3-9-21(26-19)27-12-11-25-20(14-27)16-5-2-6-17(23)13-16;/h2-10,13,20,25H,11-12,14H2,1H3;1H
InChIKeySDFOGLALHGQRHI-UHFFFAOYSA-N
XLogP4.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The IUPAC name of [6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen (CID 160802202) is [6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen.
What is the SMILES notation for [6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The canonical SMILES for [6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen is Cc1ncccc1C(=O)c1cccc(N2CCNC(c3cccc(Cl)c3)C2)n1.[H][H].
What is the InChIKey of [6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The InChIKey is SDFOGLALHGQRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O.H2/c1-15-18(7-4-10-24-15)22(28)19-8-3-9-21(26-19)27-12-11-25-20(14-27)16-5-2-6-17(23)13-16;/h2-10,13,20,25H,11-12,14H2,1H3;1H.
What are the key properties of [6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen has a molecular weight of 394.91 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen is sourced from PubChem (CID 160802202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).