3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one

C27H30N2O2 — CID 153119674

IUPAC3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one
SMILESCc1nccc2cc(-c3ccc(OC4CCN(C(=O)CCC5CC5)CC4)cc3)ccc12
InChIInChI=1S/C27H30N2O2/c1-19-26-10-7-22(18-23(26)12-15-28-19)21-5-8-24(9-6-21)31-25-13-16-29(17-14-25)27(30)11-4-20-2-3-20/h5-10,12,15,18,20,25H,2-4,11,13-14,16-17H2,1H3
InChIKeyVUPGCDHWGRJMNB-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.77
Rot. Bonds6

About 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one

3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one (PubChem CID 153119674) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one
PubChem CID153119674
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one
SMILESCc1nccc2cc(-c3ccc(OC4CCN(C(=O)CCC5CC5)CC4)cc3)ccc12
InChIInChI=1S/C27H30N2O2/c1-19-26-10-7-22(18-23(26)12-15-28-19)21-5-8-24(9-6-21)31-25-13-16-29(17-14-25)27(30)11-4-20-2-3-20/h5-10,12,15,18,20,25H,2-4,11,13-14,16-17H2,1H3
InChIKeyVUPGCDHWGRJMNB-UHFFFAOYSA-N
XLogP5.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
CID 72883560
1-[4-[4-(6-methylquinolin-3-yl)phenoxy]piperidin-1-yl]propan-1-one;hydrochloride
CID 156702349
cyclopropyl-[4-[4-(3-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]methanone
CID 163996154
3-cyclopentyl-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one
CID 121160777
4-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119292107
1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]pentan-1-one
CID 90566283
3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one
CID 90560236
(5S)-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 95873697
1-[4-(4-quinolin-3-ylphenoxy)piperidin-1-yl]ethanone;hydrochloride
CID 156702413
2-methoxy-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70724680
3-[1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42160228
cyclopropyl-[4-[4-(5-methylquinolin-7-yl)phenoxy]piperidin-1-yl]methanone;hydrochloride
CID 156702415

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one (CID 153119674) is 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one is Cc1nccc2cc(-c3ccc(OC4CCN(C(=O)CCC5CC5)CC4)cc3)ccc12.
What is the InChIKey of 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one?
The InChIKey is VUPGCDHWGRJMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-19-26-10-7-22(18-23(26)12-15-28-19)21-5-8-24(9-6-21)31-25-13-16-29(17-14-25)27(30)11-4-20-2-3-20/h5-10,12,15,18,20,25H,2-4,11,13-14,16-17H2,1H3.
What are the key properties of 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one?
3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 414.55 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[4-[4-(1-methylisoquinolin-6-yl)phenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 153119674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).