[3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone

C28H33N5O — CID 110149950

IUPAC[3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
SMILESCc1cccc(-c2cccc(C3CCCN(C(=O)c4ccnc(N5CCN(C)CC5)c4)C3)n2)c1
InChIInChI=1S/C28H33N5O/c1-21-6-3-7-22(18-21)25-9-4-10-26(30-25)24-8-5-13-33(20-24)28(34)23-11-12-29-27(19-23)32-16-14-31(2)15-17-32/h3-4,6-7,9-12,18-19,24H,5,8,13-17,20H2,1-2H3
InChIKeyBAGOKJSGUUSMJH-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.22
Rot. Bonds4

About [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone

[3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone (PubChem CID 110149950) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
PubChem CID110149950
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name[3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
SMILESCc1cccc(-c2cccc(C3CCCN(C(=O)c4ccnc(N5CCN(C)CC5)c4)C3)n2)c1
InChIInChI=1S/C28H33N5O/c1-21-6-3-7-22(18-21)25-9-4-10-26(30-25)24-8-5-13-33(20-24)28(34)23-11-12-29-27(19-23)32-16-14-31(2)15-17-32/h3-4,6-7,9-12,18-19,24H,5,8,13-17,20H2,1-2H3
InChIKeyBAGOKJSGUUSMJH-UHFFFAOYSA-N
XLogP4.22
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone with MolForge

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Related Compounds

[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
CID 124943104
[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808945
(3-aminopiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
CID 119381223
(2-methyl-1,3-oxazol-4-yl)-[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 95810788
[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(2-morpholin-4-yl-4-pyridinyl)methanone
CID 110150697
1-[(3S)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 95809803
N-[3-[6-(1-benzoylpiperidin-3-yl)-2-pyridinyl]phenyl]acetamide
CID 110249286
[(3R)-3-[6-(3-methylphenyl)pyrazin-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95819758
(2-methyl-1-benzofuran-5-yl)-[3-(6-phenyl-2-pyridinyl)piperidin-1-yl]methanone
CID 110089978
cyclopentyl-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093558
(4-fluorophenyl)-[3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 110249296
3-[6-[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2-pyridinyl]benzamide
CID 95810732

Frequently Asked Questions

What is the IUPAC name of [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone?
The IUPAC name of [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone (CID 110149950) is [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone?
The canonical SMILES for [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone is Cc1cccc(-c2cccc(C3CCCN(C(=O)c4ccnc(N5CCN(C)CC5)c4)C3)n2)c1.
What is the InChIKey of [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone?
The InChIKey is BAGOKJSGUUSMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-21-6-3-7-22(18-21)25-9-4-10-26(30-25)24-8-5-13-33(20-24)28(34)23-11-12-29-27(19-23)32-16-14-31(2)15-17-32/h3-4,6-7,9-12,18-19,24H,5,8,13-17,20H2,1-2H3.
What are the key properties of [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone?
[3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone has a molecular weight of 455.61 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 110149950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).