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

C27H28N4O5S — CID 24775178

IUPAC8-[(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
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC4(CC3)CN(c3ccc5c(c3)NC(=O)CS5)C(=O)O4)c2c1
InChIInChI=1S/C27H28N4O5S/c1-35-18-3-4-21-20(13-18)19(6-9-28-21)23(32)14-30-10-7-27(8-11-30)16-31(26(34)36-27)17-2-5-24-22(12-17)29-25(33)15-37-24/h2-6,9,12-13,23,32H,7-8,10-11,14-16H2,1H3,(H,29,33)/t23-/m0/s1
InChIKeyBWTYYLFYSRTDTC-QHCPKHFHSA-N
MW520.61 g/mol
LogP3.81
Rot. Bonds5

About 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

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 (PubChem CID 24775178) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID24775178
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name8-[(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
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC4(CC3)CN(c3ccc5c(c3)NC(=O)CS5)C(=O)O4)c2c1
InChIInChI=1S/C27H28N4O5S/c1-35-18-3-4-21-20(13-18)19(6-9-28-21)23(32)14-30-10-7-27(8-11-30)16-31(26(34)36-27)17-2-5-24-22(12-17)29-25(33)15-37-24/h2-6,9,12-13,23,32H,7-8,10-11,14-16H2,1H3,(H,29,33)/t23-/m0/s1
InChIKeyBWTYYLFYSRTDTC-QHCPKHFHSA-N
XLogP3.81
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 91351616
(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
(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
7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide
CID 10188205
7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
CID 10152299
6-[[[3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68566180
7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68568040
5-[[[1-(6-methoxyquinolin-4-yl)pyrrolidin-3-yl]amino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66954550
7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 59626865
(5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66954528
6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 68565786

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2nccc([C@@H](O)CN3CCC4(CC3)CN(c3ccc5c(c3)NC(=O)CS5)C(=O)O4)c2c1.
What is the InChIKey of 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?
The InChIKey is BWTYYLFYSRTDTC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-35-18-3-4-21-20(13-18)19(6-9-28-21)23(32)14-30-10-7-27(8-11-30)16-31(26(34)36-27)17-2-5-24-22(12-17)29-25(33)15-37-24/h2-6,9,12-13,23,32H,7-8,10-11,14-16H2,1H3,(H,29,33)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 520.61 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24775178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).