2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

C26H27ClN2O5 — CID 11705731

IUPAC2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESCOc1ccc2ncc(Cl)c(OCC3[C@H]4CN(CC(O)c5ccc6c(c5)OCCO6)C[C@@H]34)c2c1
InChIInChI=1S/C26H27ClN2O5/c1-31-16-3-4-22-17(9-16)26(21(27)10-28-22)34-14-20-18-11-29(12-19(18)20)13-23(30)15-2-5-24-25(8-15)33-7-6-32-24/h2-5,8-10,18-20,23,30H,6-7,11-14H2,1H3/t18-,19+,20?,23?
InChIKeyYYDLNKHFCIKIHP-MAODHWIISA-N
MW482.96 g/mol
LogP3.96
Rot. Bonds7

About 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (PubChem CID 11705731) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
PubChem CID11705731
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESCOc1ccc2ncc(Cl)c(OCC3[C@H]4CN(CC(O)c5ccc6c(c5)OCCO6)C[C@@H]34)c2c1
InChIInChI=1S/C26H27ClN2O5/c1-31-16-3-4-22-17(9-16)26(21(27)10-28-22)34-14-20-18-11-29(12-19(18)20)13-23(30)15-2-5-24-25(8-15)33-7-6-32-24/h2-5,8-10,18-20,23,30H,6-7,11-14H2,1H3/t18-,19+,20?,23?
InChIKeyYYDLNKHFCIKIHP-MAODHWIISA-N
XLogP3.96
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69470603
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol
CID 58706362
2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)ethanol
CID 58989608
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
CID 24781737
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
tert-butyl N-[[4-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]morpholin-2-yl]methyl]carbamate
CID 69441975
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methoxyphenyl)ethanol
CID 61087862
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 59626858
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanol
CID 52516655
(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
2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603135

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The IUPAC name of 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (CID 11705731) is 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The canonical SMILES for 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is COc1ccc2ncc(Cl)c(OCC3[C@H]4CN(CC(O)c5ccc6c(c5)OCCO6)C[C@@H]34)c2c1.
What is the InChIKey of 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The InChIKey is YYDLNKHFCIKIHP-MAODHWIISA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-31-16-3-4-22-17(9-16)26(21(27)10-28-22)34-14-20-18-11-29(12-19(18)20)13-23(30)15-2-5-24-25(8-15)33-7-6-32-24/h2-5,8-10,18-20,23,30H,6-7,11-14H2,1H3/t18-,19+,20?,23?.
What are the key properties of 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol has a molecular weight of 482.96 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 11705731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).