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

C35H42N4O3 — CID 46879497

IUPAC[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1
InChIInChI=1S/C35H42N4O3/c1-42-31-14-12-28(13-15-31)34(40)38-18-16-30(17-19-38)37-20-22-39(23-21-37)35(41)29-24-32(26-8-4-2-5-9-26)36-33(25-29)27-10-6-3-7-11-27/h2-11,24-25,28,30-31H,12-23H2,1H3
InChIKeyCEPWNDTUFIVNTJ-UHFFFAOYSA-N
MW566.75 g/mol
LogP5.37
Rot. Bonds6

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

[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 46879497) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is [4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone
PubChem CID46879497
Molecular FormulaC35H42N4O3
Molecular Weight566.75 g/mol
Exact Mass566.33
IUPAC Name[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1
InChIInChI=1S/C35H42N4O3/c1-42-31-14-12-28(13-15-31)34(40)38-18-16-30(17-19-38)37-20-22-39(23-21-37)35(41)29-24-32(26-8-4-2-5-9-26)36-33(25-29)27-10-6-3-7-11-27/h2-11,24-25,28,30-31H,12-23H2,1H3
InChIKeyCEPWNDTUFIVNTJ-UHFFFAOYSA-N
XLogP5.37
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone (CID 46879497) is [4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1.
What is the InChIKey of [4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is CEPWNDTUFIVNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O3/c1-42-31-14-12-28(13-15-31)34(40)38-18-16-30(17-19-38)37-20-22-39(23-21-37)35(41)29-24-32(26-8-4-2-5-9-26)36-33(25-29)27-10-6-3-7-11-27/h2-11,24-25,28,30-31H,12-23H2,1H3.
What are the key properties of [4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone?
[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 566.75 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 46879497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).