[1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C23H29ClN4O — CID 57336783

IUPAC[1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(N3CCC(C(=O)N4CCN(C)CC4)CC3)ccc2Cl)nc1
InChIInChI=1S/C23H29ClN4O/c1-17-3-6-22(25-16-17)20-15-19(4-5-21(20)24)27-9-7-18(8-10-27)23(29)28-13-11-26(2)12-14-28/h3-6,15-16,18H,7-14H2,1-2H3
InChIKeyJPXVKJGWAPVUEM-UHFFFAOYSA-N
MW412.97 g/mol
LogP3.70
Rot. Bonds3

About [1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 57336783) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is [1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID57336783
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name[1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(N3CCC(C(=O)N4CCN(C)CC4)CC3)ccc2Cl)nc1
InChIInChI=1S/C23H29ClN4O/c1-17-3-6-22(25-16-17)20-15-19(4-5-21(20)24)27-9-7-18(8-10-27)23(29)28-13-11-26(2)12-14-28/h3-6,15-16,18H,7-14H2,1-2H3
InChIKeyJPXVKJGWAPVUEM-UHFFFAOYSA-N
XLogP3.70
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 57336783) is [1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(-c2cc(N3CCC(C(=O)N4CCN(C)CC4)CC3)ccc2Cl)nc1.
What is the InChIKey of [1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JPXVKJGWAPVUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-17-3-6-22(25-16-17)20-15-19(4-5-21(20)24)27-9-7-18(8-10-27)23(29)28-13-11-26(2)12-14-28/h3-6,15-16,18H,7-14H2,1-2H3.
What are the key properties of [1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 412.97 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 57336783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).