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

C29H33N3O3 — CID 127024901

IUPAC[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C29H33N3O3/c1-21-2-4-24(5-3-21)28-27(18-26(19-31-28)35-20-22-10-12-30-13-11-22)23-6-8-25(9-7-23)29(33)32-14-16-34-17-15-32/h2-9,18-19,22,30H,10-17,20H2,1H3
InChIKeyATVKFRNCKWQLDC-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.57
Rot. Bonds6

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

[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 127024901) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
PubChem CID127024901
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C29H33N3O3/c1-21-2-4-24(5-3-21)28-27(18-26(19-31-28)35-20-22-10-12-30-13-11-22)23-6-8-25(9-7-23)29(33)32-14-16-34-17-15-32/h2-9,18-19,22,30H,10-17,20H2,1H3
InChIKeyATVKFRNCKWQLDC-UHFFFAOYSA-N
XLogP4.57
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
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]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone (CID 127024901) is [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone is Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is ATVKFRNCKWQLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-21-2-4-24(5-3-21)28-27(18-26(19-31-28)35-20-22-10-12-30-13-11-22)23-6-8-25(9-7-23)29(33)32-14-16-34-17-15-32/h2-9,18-19,22,30H,10-17,20H2,1H3.
What are the key properties of [4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 471.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 127024901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).