(1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone

C40H43N5O3 — CID 46879499

IUPAC(1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1
InChIInChI=1S/C40H43N5O3/c46-38(32-14-8-3-9-15-32)43-20-16-33(17-21-43)39(47)44-22-18-35(19-23-44)42-24-26-45(27-25-42)40(48)34-28-36(30-10-4-1-5-11-30)41-37(29-34)31-12-6-2-7-13-31/h1-15,28-29,33,35H,16-27H2
InChIKeyVWQMAZITMKGPDG-UHFFFAOYSA-N
MW641.82 g/mol
LogP5.72
Rot. Bonds6

About (1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone

(1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 46879499) has the molecular formula C40H43N5O3 and a molecular weight of 641.82 g/mol. Its IUPAC name is (1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID46879499
Molecular FormulaC40H43N5O3
Molecular Weight641.82 g/mol
Exact Mass641.34
IUPAC Name(1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1
InChIInChI=1S/C40H43N5O3/c46-38(32-14-8-3-9-15-32)43-20-16-33(17-21-43)39(47)44-22-18-35(19-23-44)42-24-26-45(27-25-42)40(48)34-28-36(30-10-4-1-5-11-30)41-37(29-34)31-12-6-2-7-13-31/h1-15,28-29,33,35H,16-27H2
InChIKeyVWQMAZITMKGPDG-UHFFFAOYSA-N
XLogP5.72
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone (CID 46879499) is (1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone is O=C(c1ccccc1)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1.
What is the InChIKey of (1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is VWQMAZITMKGPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N5O3/c46-38(32-14-8-3-9-15-32)43-20-16-33(17-21-43)39(47)44-22-18-35(19-23-44)42-24-26-45(27-25-42)40(48)34-28-36(30-10-4-1-5-11-30)41-37(29-34)31-12-6-2-7-13-31/h1-15,28-29,33,35H,16-27H2.
What are the key properties of (1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone?
(1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 641.82 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoylpiperidin-4-yl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46879499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).