4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one

C26H39N3O3 — CID 15986819

IUPAC4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one
SMILESCC(C)N1CCC(Oc2ccc(N3CCN(C(=O)C4(C)CCCCC4)CC3=O)cc2)CC1
InChIInChI=1S/C26H39N3O3/c1-20(2)27-15-11-23(12-16-27)32-22-9-7-21(8-10-22)29-18-17-28(19-24(29)30)25(31)26(3)13-5-4-6-14-26/h7-10,20,23H,4-6,11-19H2,1-3H3
InChIKeyIVEQOHITQJEREZ-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.08
Rot. Bonds5

About 4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one

4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one (PubChem CID 15986819) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one.

Molecular Properties

Compound Name4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one
PubChem CID15986819
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one
SMILESCC(C)N1CCC(Oc2ccc(N3CCN(C(=O)C4(C)CCCCC4)CC3=O)cc2)CC1
InChIInChI=1S/C26H39N3O3/c1-20(2)27-15-11-23(12-16-27)32-22-9-7-21(8-10-22)29-18-17-28(19-24(29)30)25(31)26(3)13-5-4-6-14-26/h7-10,20,23H,4-6,11-19H2,1-3H3
InChIKeyIVEQOHITQJEREZ-UHFFFAOYSA-N
XLogP4.08
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one?
The IUPAC name of 4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one (CID 15986819) is 4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one.
What is the SMILES notation for 4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one?
The canonical SMILES for 4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one is CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)C4(C)CCCCC4)CC3=O)cc2)CC1.
What is the InChIKey of 4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one?
The InChIKey is IVEQOHITQJEREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-20(2)27-15-11-23(12-16-27)32-22-9-7-21(8-10-22)29-18-17-28(19-24(29)30)25(31)26(3)13-5-4-6-14-26/h7-10,20,23H,4-6,11-19H2,1-3H3.
What are the key properties of 4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one?
4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one has a molecular weight of 441.62 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylcyclohexanecarbonyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one is sourced from PubChem (CID 15986819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).