6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one

C27H33NO3 — CID 18794508

IUPAC6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)COc1ccc2c(c1)CCC(CC(=O)N1CCC(c3ccccc3)CC1)C2=O
InChIInChI=1S/C27H33NO3/c1-19(2)18-31-24-10-11-25-22(16-24)8-9-23(27(25)30)17-26(29)28-14-12-21(13-15-28)20-6-4-3-5-7-20/h3-7,10-11,16,19,21,23H,8-9,12-15,17-18H2,1-2H3
InChIKeyBJPHOFKTPWGDAK-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.26
Rot. Bonds6

About 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one

6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 18794508) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID18794508
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)COc1ccc2c(c1)CCC(CC(=O)N1CCC(c3ccccc3)CC1)C2=O
InChIInChI=1S/C27H33NO3/c1-19(2)18-31-24-10-11-25-22(16-24)8-9-23(27(25)30)17-26(29)28-14-12-21(13-15-28)20-6-4-3-5-7-20/h3-7,10-11,16,19,21,23H,8-9,12-15,17-18H2,1-2H3
InChIKeyBJPHOFKTPWGDAK-UHFFFAOYSA-N
XLogP5.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Related Compounds

6-[(3-phenylphenyl)methoxy]-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18794698
5-methoxy-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydroinden-1-one
CID 22273782
6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 54169457
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
methyl 2-amino-3-(1-oxo-6-phenylmethoxy-3,4-dihydro-2H-naphthalen-2-yl)propanoate
CID 163741476
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
2-(6-cyclotetradecyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetic acid
CID 131992439
4-methyl-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 60605253
2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
CID 23377814
6-methoxy-2-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-3,4-dihydronaphthalen-1-one
CID 15462159
2-(4-phenylpiperidine-1-carbonyl)anthracene-9,10-dione
CID 633858
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one (CID 18794508) is 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one is CC(C)COc1ccc2c(c1)CCC(CC(=O)N1CCC(c3ccccc3)CC1)C2=O.
What is the InChIKey of 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BJPHOFKTPWGDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-19(2)18-31-24-10-11-25-22(16-24)8-9-23(27(25)30)17-26(29)28-14-12-21(13-15-28)20-6-4-3-5-7-20/h3-7,10-11,16,19,21,23H,8-9,12-15,17-18H2,1-2H3.
What are the key properties of 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one?
6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 419.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 18794508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).