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

C35H41N5O4 — CID 46879501

IUPAC1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1
InChIInChI=1S/C35H41N5O4/c41-25-33(42)38-15-11-28(12-16-38)34(43)39-17-13-30(14-18-39)37-19-21-40(22-20-37)35(44)29-23-31(26-7-3-1-4-8-26)36-32(24-29)27-9-5-2-6-10-27/h1-10,23-24,28,30,41H,11-22,25H2
InChIKeyBRTKCYNEVIOQIJ-UHFFFAOYSA-N
MW595.74 g/mol
LogP3.40
Rot. Bonds6

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

1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 46879501) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID46879501
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Name1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1
InChIInChI=1S/C35H41N5O4/c41-25-33(42)38-15-11-28(12-16-38)34(43)39-17-13-30(14-18-39)37-19-21-40(22-20-37)35(44)29-23-31(26-7-3-1-4-8-26)36-32(24-29)27-9-5-2-6-10-27/h1-10,23-24,28,30,41H,11-22,25H2
InChIKeyBRTKCYNEVIOQIJ-UHFFFAOYSA-N
XLogP3.40
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone (CID 46879501) is 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)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]-2-hydroxyethanone?
The InChIKey is BRTKCYNEVIOQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c41-25-33(42)38-15-11-28(12-16-38)34(43)39-17-13-30(14-18-39)37-19-21-40(22-20-37)35(44)29-23-31(26-7-3-1-4-8-26)36-32(24-29)27-9-5-2-6-10-27/h1-10,23-24,28,30,41H,11-22,25H2.
What are the key properties of 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 595.74 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-hydroxyethanone is sourced from PubChem (CID 46879501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).