1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one

C36H43N5O3 — CID 46879498

IUPAC1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1
InChIInChI=1S/C36H43N5O3/c1-2-34(42)39-17-13-29(14-18-39)35(43)40-19-15-31(16-20-40)38-21-23-41(24-22-38)36(44)30-25-32(27-9-5-3-6-10-27)37-33(26-30)28-11-7-4-8-12-28/h3-12,25-26,29,31H,2,13-24H2,1H3
InChIKeyXWBOYONMXXQHRX-UHFFFAOYSA-N
MW593.77 g/mol
LogP4.81
Rot. Bonds6

About 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one

1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one (PubChem CID 46879498) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
PubChem CID46879498
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC Name1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1
InChIInChI=1S/C36H43N5O3/c1-2-34(42)39-17-13-29(14-18-39)35(43)40-19-15-31(16-20-40)38-21-23-41(24-22-38)36(44)30-25-32(27-9-5-3-6-10-27)37-33(26-30)28-11-7-4-8-12-28/h3-12,25-26,29,31H,2,13-24H2,1H3
InChIKeyXWBOYONMXXQHRX-UHFFFAOYSA-N
XLogP4.81
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.77
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one (CID 46879498) is 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one?
The InChIKey is XWBOYONMXXQHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-2-34(42)39-17-13-29(14-18-39)35(43)40-19-15-31(16-20-40)38-21-23-41(24-22-38)36(44)30-25-32(27-9-5-3-6-10-27)37-33(26-30)28-11-7-4-8-12-28/h3-12,25-26,29,31H,2,13-24H2,1H3.
What are the key properties of 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one?
1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one has a molecular weight of 593.77 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46879498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).