(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

C29H33N3O7 — CID 24775473

IUPAC(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
SMILESCOc1ccc2nccc([C@@H](O)CN3CC[C@]4(CN(c5ccc6c(c5)OCCO6)C(=O)O4)[C@H](CCO)C3)c2c1
InChIInChI=1S/C29H33N3O7/c1-36-21-3-4-24-23(15-21)22(6-9-30-24)25(34)17-31-10-8-29(19(16-31)7-11-33)18-32(28(35)39-29)20-2-5-26-27(14-20)38-13-12-37-26/h2-6,9,14-15,19,25,33-34H,7-8,10-13,16-18H2,1H3/t19-,25+,29+/m1/s1
InChIKeyUGRGRCNDWVYLHE-GNXDEIAESA-N
MW535.60 g/mol
LogP3.15
Rot. Bonds7

About (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

(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 (PubChem CID 24775473) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24775473
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Name(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
SMILESCOc1ccc2nccc([C@@H](O)CN3CC[C@]4(CN(c5ccc6c(c5)OCCO6)C(=O)O4)[C@H](CCO)C3)c2c1
InChIInChI=1S/C29H33N3O7/c1-36-21-3-4-24-23(15-21)22(6-9-30-24)25(34)17-31-10-8-29(19(16-31)7-11-33)18-32(28(35)39-29)20-2-5-26-27(14-20)38-13-12-37-26/h2-6,9,14-15,19,25,33-34H,7-8,10-13,16-18H2,1H3/t19-,25+,29+/m1/s1
InChIKeyUGRGRCNDWVYLHE-GNXDEIAESA-N
XLogP3.15
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 67336479
8-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 24775178
3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 68925590
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
CID 24781737
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-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104563
3-(3-fluorophenyl)-5-[[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 10140659
(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(6-methoxyquinolin-4-yl)oxybut-2-enyl]-1,3-oxazolidin-2-one
CID 66737251
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol
CID 10184310
(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5R)-5-hydroxy-5-(6-methoxy-1,5-naphthyridin-4-yl)pentyl]-1,3-oxazolidin-2-one
CID 66737018
2-[5-(hydroxymethyl)-1,4-diazocan-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 142884528

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2nccc([C@@H](O)CN3CC[C@]4(CN(c5ccc6c(c5)OCCO6)C(=O)O4)[C@H](CCO)C3)c2c1.
What is the InChIKey of (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?
The InChIKey is UGRGRCNDWVYLHE-GNXDEIAESA-N. The full InChI is InChI=1S/C29H33N3O7/c1-36-21-3-4-24-23(15-21)22(6-9-30-24)25(34)17-31-10-8-29(19(16-31)7-11-33)18-32(28(35)39-29)20-2-5-26-27(14-20)38-13-12-37-26/h2-6,9,14-15,19,25,33-34H,7-8,10-13,16-18H2,1H3/t19-,25+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.60 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24775473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).