1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one

C27H36N2O — CID 167675565

IUPAC1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one
SMILESCN1CCC(c2ccc3c(c2)N(C(=O)CCCc2ccccc2)C(C)(C)CC3)CC1
InChIInChI=1S/C27H36N2O/c1-27(2)17-14-23-12-13-24(22-15-18-28(3)19-16-22)20-25(23)29(27)26(30)11-7-10-21-8-5-4-6-9-21/h4-6,8-9,12-13,20,22H,7,10-11,14-19H2,1-3H3
InChIKeyUTKJRVJCKDWUQR-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.58
Rot. Bonds5

About 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one

1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one (PubChem CID 167675565) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one
PubChem CID167675565
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one
SMILESCN1CCC(c2ccc3c(c2)N(C(=O)CCCc2ccccc2)C(C)(C)CC3)CC1
InChIInChI=1S/C27H36N2O/c1-27(2)17-14-23-12-13-24(22-15-18-28(3)19-16-22)20-25(23)29(27)26(30)11-7-10-21-8-5-4-6-9-21/h4-6,8-9,12-13,20,22H,7,10-11,14-19H2,1-3H3
InChIKeyUTKJRVJCKDWUQR-UHFFFAOYSA-N
XLogP5.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one with MolForge

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Related Compounds

1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167704570
1-(2,2-dimethyl-7-morpholin-4-yl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167545122
4-[4-(1-methylpiperidin-4-yl)phenyl]butanoic acid
CID 117408104
1-(8-fluoro-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167559807
4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one
CID 167573407
2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one
CID 167644306
1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one
CID 167692170
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-[4-(1-methylpiperidin-4-yl)benzimidazol-1-yl]-4-phenylbutan-1-one
CID 167658829
N-(1-methylpiperidin-4-yl)-4-phenylbutanamide
CID 2971184
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-5-phenylpentan-1-one
CID 23587223
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one (CID 167675565) is 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one is CN1CCC(c2ccc3c(c2)N(C(=O)CCCc2ccccc2)C(C)(C)CC3)CC1.
What is the InChIKey of 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one?
The InChIKey is UTKJRVJCKDWUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c1-27(2)17-14-23-12-13-24(22-15-18-28(3)19-16-22)20-25(23)29(27)26(30)11-7-10-21-8-5-4-6-9-21/h4-6,8-9,12-13,20,22H,7,10-11,14-19H2,1-3H3.
What are the key properties of 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one?
1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one has a molecular weight of 404.60 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 167675565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).