3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one

C22H29N3O2 — CID 90560236

IUPAC3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one
SMILESO=C(CCC1CCCCC1)N1CCC(Oc2nncc3ccccc23)CC1
InChIInChI=1S/C22H29N3O2/c26-21(11-10-17-6-2-1-3-7-17)25-14-12-19(13-15-25)27-22-20-9-5-4-8-18(20)16-23-24-22/h4-5,8-9,16-17,19H,1-3,6-7,10-15H2
InChIKeyCCBFZMCTKHQDAQ-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.36
Rot. Bonds5

About 3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one

3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one (PubChem CID 90560236) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one
PubChem CID90560236
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one
SMILESO=C(CCC1CCCCC1)N1CCC(Oc2nncc3ccccc23)CC1
InChIInChI=1S/C22H29N3O2/c26-21(11-10-17-6-2-1-3-7-17)25-14-12-19(13-15-25)27-22-20-9-5-4-8-18(20)16-23-24-22/h4-5,8-9,16-17,19H,1-3,6-7,10-15H2
InChIKeyCCBFZMCTKHQDAQ-UHFFFAOYSA-N
XLogP4.36
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one (CID 90560236) is 3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one is O=C(CCC1CCCCC1)N1CCC(Oc2nncc3ccccc23)CC1.
What is the InChIKey of 3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one?
The InChIKey is CCBFZMCTKHQDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c26-21(11-10-17-6-2-1-3-7-17)25-14-12-19(13-15-25)27-22-20-9-5-4-8-18(20)16-23-24-22/h4-5,8-9,16-17,19H,1-3,6-7,10-15H2.
What are the key properties of 3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one?
3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one has a molecular weight of 367.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 90560236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).