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

C30H37N3O4 — CID 91110553

IUPAC2-[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
SMILESCOc1cnc2cccc(C(O)CN3CCCC(CNC(CC4=CC=CCC4)C4=COC=CO4)C3)c2c1
InChIInChI=1S/C30H37N3O4/c1-35-24-16-26-25(10-5-11-27(26)32-18-24)29(34)20-33-12-6-9-23(19-33)17-31-28(30-21-36-13-14-37-30)15-22-7-3-2-4-8-22/h2-3,5,7,10-11,13-14,16,18,21,23,28-29,31,34H,4,6,8-9,12,15,17,19-20H2,1H3
InChIKeyHFBDXPAIVLZDPM-UHFFFAOYSA-N
MW503.64 g/mol
LogP4.97
Rot. Bonds10

About 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

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 (PubChem CID 91110553) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID91110553
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name2-[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
SMILESCOc1cnc2cccc(C(O)CN3CCCC(CNC(CC4=CC=CCC4)C4=COC=CO4)C3)c2c1
InChIInChI=1S/C30H37N3O4/c1-35-24-16-26-25(10-5-11-27(26)32-18-24)29(34)20-33-12-6-9-23(19-33)17-31-28(30-21-36-13-14-37-30)15-22-7-3-2-4-8-22/h2-3,5,7,10-11,13-14,16,18,21,23,28-29,31,34H,4,6,8-9,12,15,17,19-20H2,1H3
InChIKeyHFBDXPAIVLZDPM-UHFFFAOYSA-N
XLogP4.97
TPSA76.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603132
2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603135
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
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
methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate
CID 69408518
2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)ethanol
CID 58989608

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc2cccc(C(O)CN3CCCC(CNC(CC4=CC=CCC4)C4=COC=CO4)C3)c2c1.
What is the InChIKey of 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?
The InChIKey is HFBDXPAIVLZDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-35-24-16-26-25(10-5-11-27(26)32-18-24)29(34)20-33-12-6-9-23(19-33)17-31-28(30-21-36-13-14-37-30)15-22-7-3-2-4-8-22/h2-3,5,7,10-11,13-14,16,18,21,23,28-29,31,34H,4,6,8-9,12,15,17,19-20H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 503.64 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91110553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).