1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol

C27H33N3O4 — CID 174486891

IUPAC1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc(C(O)(CNCc3ccc4c(c3)OCCO4)N3CCCCCC3)c2c1
InChIInChI=1S/C27H33N3O4/c1-32-21-7-8-24-22(17-21)23(10-11-29-24)27(31,30-12-4-2-3-5-13-30)19-28-18-20-6-9-25-26(16-20)34-15-14-33-25/h6-11,16-17,28,31H,2-5,12-15,18-19H2,1H3
InChIKeyKWKTYYRSWPFTEH-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.83
Rot. Bonds7

About 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol

1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol (PubChem CID 174486891) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol
PubChem CID174486891
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc(C(O)(CNCc3ccc4c(c3)OCCO4)N3CCCCCC3)c2c1
InChIInChI=1S/C27H33N3O4/c1-32-21-7-8-24-22(17-21)23(10-11-29-24)27(31,30-12-4-2-3-5-13-30)19-28-18-20-6-9-25-26(16-20)34-15-14-33-25/h6-11,16-17,28,31H,2-5,12-15,18-19H2,1H3
InChIKeyKWKTYYRSWPFTEH-UHFFFAOYSA-N
XLogP3.83
TPSA76.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol with MolForge

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Related Compounds

2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603135
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine
CID 146503168
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104563
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 39963625
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468364
2-[3-(1,3-benzodioxol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104573
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
CID 24781737
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethanamine;hydrochloride
CID 44525835
(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 164626621

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol (CID 174486891) is 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol is COc1ccc2nccc(C(O)(CNCc3ccc4c(c3)OCCO4)N3CCCCCC3)c2c1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol?
The InChIKey is KWKTYYRSWPFTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-32-21-7-8-24-22(17-21)23(10-11-29-24)27(31,30-12-4-2-3-5-13-30)19-28-18-20-6-9-25-26(16-20)34-15-14-33-25/h6-11,16-17,28,31H,2-5,12-15,18-19H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol?
1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol has a molecular weight of 463.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 174486891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).