[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

C29H34N4O2 — CID 127024902

IUPAC[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCNCC3)cc2)cc1
InChIInChI=1S/C29H34N4O2/c1-21-2-4-24(5-3-21)28-27(18-26(19-32-28)35-20-22-10-12-30-13-11-22)23-6-8-25(9-7-23)29(34)33-16-14-31-15-17-33/h2-9,18-19,22,30-31H,10-17,20H2,1H3
InChIKeyRLQCZUSPOUNUBH-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.15
Rot. Bonds6

About [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 127024902) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
PubChem CID127024902
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCNCC3)cc2)cc1
InChIInChI=1S/C29H34N4O2/c1-21-2-4-24(5-3-21)28-27(18-26(19-32-28)35-20-22-10-12-30-13-11-22)23-6-8-25(9-7-23)29(34)33-16-14-31-15-17-33/h2-9,18-19,22,30-31H,10-17,20H2,1H3
InChIKeyRLQCZUSPOUNUBH-UHFFFAOYSA-N
XLogP4.15
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (CID 127024902) is [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCNCC3)cc2)cc1.
What is the InChIKey of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is RLQCZUSPOUNUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-21-2-4-24(5-3-21)28-27(18-26(19-32-28)35-20-22-10-12-30-13-11-22)23-6-8-25(9-7-23)29(34)33-16-14-31-15-17-33/h2-9,18-19,22,30-31H,10-17,20H2,1H3.
What are the key properties of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 470.62 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 127024902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).