2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol

C29H34FN3O4 — CID 91281604

IUPAC2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
SMILESCOc1cnc2cccc(C(O)CN3CCC(NC(CC4=CC=CCC4)C4=COC=CO4)C(F)C3)c2c1
InChIInChI=1S/C29H34FN3O4/c1-35-21-15-23-22(8-5-9-25(23)31-16-21)28(34)18-33-11-10-26(24(30)17-33)32-27(29-19-36-12-13-37-29)14-20-6-3-2-4-7-20/h2-3,5-6,8-9,12-13,15-16,19,24,26-28,32,34H,4,7,10-11,14,17-18H2,1H3
InChIKeyRJDOUOSHHSUJMV-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.67
Rot. Bonds9

About 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol

2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol (PubChem CID 91281604) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol.

Molecular Properties

Compound Name2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
PubChem CID91281604
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Name2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
SMILESCOc1cnc2cccc(C(O)CN3CCC(NC(CC4=CC=CCC4)C4=COC=CO4)C(F)C3)c2c1
InChIInChI=1S/C29H34FN3O4/c1-35-21-15-23-22(8-5-9-25(23)31-16-21)28(34)18-33-11-10-26(24(30)17-33)32-27(29-19-36-12-13-37-29)14-20-6-3-2-4-7-20/h2-3,5-6,8-9,12-13,15-16,19,24,26-28,32,34H,4,7,10-11,14,17-18H2,1H3
InChIKeyRJDOUOSHHSUJMV-UHFFFAOYSA-N
XLogP4.67
TPSA76.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 91110553
4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol
CID 91386195
2-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(3-methoxyquinolin-5-yl)ethanol
CID 69377865
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 59626858
2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol
CID 68782135
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine
CID 57265628
2-[2-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]morpholin-4-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 69441411
(1R)-1-(3-methoxyquinolin-5-yl)ethane-1,2-diol
CID 141137953
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine
CID 66747356
7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 59626865
ethane;7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 143437106
(1R)-2-[4-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 69373184

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol?
The IUPAC name of 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol (CID 91281604) is 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol.
What is the SMILES notation for 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol?
The canonical SMILES for 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol is COc1cnc2cccc(C(O)CN3CCC(NC(CC4=CC=CCC4)C4=COC=CO4)C(F)C3)c2c1.
What is the InChIKey of 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol?
The InChIKey is RJDOUOSHHSUJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-35-21-15-23-22(8-5-9-25(23)31-16-21)28(34)18-33-11-10-26(24(30)17-33)32-27(29-19-36-12-13-37-29)14-20-6-3-2-4-7-20/h2-3,5-6,8-9,12-13,15-16,19,24,26-28,32,34H,4,7,10-11,14,17-18H2,1H3.
What are the key properties of 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol?
2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol has a molecular weight of 507.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol is sourced from PubChem (CID 91281604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).