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

C30H35N3O2 — CID 127028983

IUPAC[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C30H35N3O2/c1-22-5-7-25(8-6-22)29-28(19-27(20-32-29)35-21-23-13-15-31-16-14-23)24-9-11-26(12-10-24)30(34)33-17-3-2-4-18-33/h5-12,19-20,23,31H,2-4,13-18,21H2,1H3
InChIKeySUCPAFQMAMHUCH-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.73
Rot. Bonds6

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

[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 127028983) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone
PubChem CID127028983
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C30H35N3O2/c1-22-5-7-25(8-6-22)29-28(19-27(20-32-29)35-21-23-13-15-31-16-14-23)24-9-11-26(12-10-24)30(34)33-17-3-2-4-18-33/h5-12,19-20,23,31H,2-4,13-18,21H2,1H3
InChIKeySUCPAFQMAMHUCH-UHFFFAOYSA-N
XLogP5.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone (CID 127028983) is [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone is Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is SUCPAFQMAMHUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-22-5-7-25(8-6-22)29-28(19-27(20-32-29)35-21-23-13-15-31-16-14-23)24-9-11-26(12-10-24)30(34)33-17-3-2-4-18-33/h5-12,19-20,23,31H,2-4,13-18,21H2,1H3.
What are the key properties of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone?
[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 469.63 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 127028983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).