1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

C37H45N5O3 — CID 45375926

IUPAC1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(C)cc5)nc(-c5ccc(C)cc5)c4)CC3)CC2)CC1
InChIInChI=1S/C37H45N5O3/c1-26-4-8-29(9-5-26)34-24-32(25-35(38-34)30-10-6-27(2)7-11-30)37(45)42-22-20-40(21-23-42)33-14-18-41(19-15-33)36(44)31-12-16-39(17-13-31)28(3)43/h4-11,24-25,31,33H,12-23H2,1-3H3
InChIKeyYZIRPGUREXXEJC-UHFFFAOYSA-N
MW607.80 g/mol
LogP5.04
Rot. Bonds5

About 1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 45375926) has the molecular formula C37H45N5O3 and a molecular weight of 607.80 g/mol. Its IUPAC name is 1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID45375926
Molecular FormulaC37H45N5O3
Molecular Weight607.80 g/mol
Exact Mass607.35
IUPAC Name1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(C)cc5)nc(-c5ccc(C)cc5)c4)CC3)CC2)CC1
InChIInChI=1S/C37H45N5O3/c1-26-4-8-29(9-5-26)34-24-32(25-35(38-34)30-10-6-27(2)7-11-30)37(45)42-22-20-40(21-23-42)33-14-18-41(19-15-33)36(44)31-12-16-39(17-13-31)28(3)43/h4-11,24-25,31,33H,12-23H2,1-3H3
InChIKeyYZIRPGUREXXEJC-UHFFFAOYSA-N
XLogP5.04
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 55.04
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-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 45375926) is 1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(C)cc5)nc(-c5ccc(C)cc5)c4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is YZIRPGUREXXEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O3/c1-26-4-8-29(9-5-26)34-24-32(25-35(38-34)30-10-6-27(2)7-11-30)37(45)42-22-20-40(21-23-42)33-14-18-41(19-15-33)36(44)31-12-16-39(17-13-31)28(3)43/h4-11,24-25,31,33H,12-23H2,1-3H3.
What are the key properties of 1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[4-[4-[2,6-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 607.80 g/mol, XLogP of 5.04, 5 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-bis(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45375926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).