2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol

C25H29N3O5 — CID 21104563

IUPAC2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc(C(O)CN3CCOC(CNCc4ccc5c(c4)OCO5)C3)c2c1
InChIInChI=1S/C25H29N3O5/c1-30-18-3-4-22-21(11-18)20(6-7-27-22)23(29)15-28-8-9-31-19(14-28)13-26-12-17-2-5-24-25(10-17)33-16-32-24/h2-7,10-11,19,23,26,29H,8-9,12-16H2,1H3
InChIKeyDWUYFOZZEKGTLW-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.50
Rot. Bonds8

About 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol

2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol (PubChem CID 21104563) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol
PubChem CID21104563
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc(C(O)CN3CCOC(CNCc4ccc5c(c4)OCO5)C3)c2c1
InChIInChI=1S/C25H29N3O5/c1-30-18-3-4-22-21(11-18)20(6-7-27-22)23(29)15-28-8-9-31-19(14-28)13-26-12-17-2-5-24-25(10-17)33-16-32-24/h2-7,10-11,19,23,26,29H,8-9,12-16H2,1H3
InChIKeyDWUYFOZZEKGTLW-UHFFFAOYSA-N
XLogP2.50
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-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
2-[3-(1,3-benzodioxol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104573
2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)ethanol
CID 58989608
2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603132
6-[[[4-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]morpholin-2-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989584
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
CID 24781737
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol
CID 10184310
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 59626858
6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione
CID 87801455
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid
CID 44535638
(5R,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-hydroxyethyl)-8-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 24775559
(5R,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-hydroxyethyl)-8-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 24775473

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol (CID 21104563) is 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol is COc1ccc2nccc(C(O)CN3CCOC(CNCc4ccc5c(c4)OCO5)C3)c2c1.
What is the InChIKey of 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The InChIKey is DWUYFOZZEKGTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-30-18-3-4-22-21(11-18)20(6-7-27-22)23(29)15-28-8-9-31-19(14-28)13-26-12-17-2-5-24-25(10-17)33-16-32-24/h2-7,10-11,19,23,26,29H,8-9,12-16H2,1H3.
What are the key properties of 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol has a molecular weight of 451.52 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 21104563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).