[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone

C21H26N2O5 — CID 135102707

IUPAC[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)nc2ccccc12
InChIInChI=1S/C21H26N2O5/c1-20(26)9-12-28-21(19(20)25)7-10-23(11-8-21)18(24)16-13-17(27-2)14-5-3-4-6-15(14)22-16/h3-6,13,19,25-26H,7-12H2,1-2H3/t19-,20+/m0/s1
InChIKeyXKZMKCGJNCDIFW-VQTJNVASSA-N
MW386.45 g/mol
LogP1.75
Rot. Bonds2

About [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone

[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone (PubChem CID 135102707) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone.

Molecular Properties

Compound Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
PubChem CID135102707
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)nc2ccccc12
InChIInChI=1S/C21H26N2O5/c1-20(26)9-12-28-21(19(20)25)7-10-23(11-8-21)18(24)16-13-17(27-2)14-5-3-4-6-15(14)22-16/h3-6,13,19,25-26H,7-12H2,1-2H3/t19-,20+/m0/s1
InChIKeyXKZMKCGJNCDIFW-VQTJNVASSA-N
XLogP1.75
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one
CID 163318414
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
CID 135100932
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
CID 163310450
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 163310197
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 163306066
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 163305584
1-(4-methoxyquinolin-2-yl)ethanone
CID 22954601
2,3-dihydro-1,4-benzodioxin-6-yl-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 166624334
(4-chloroquinolin-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096876
6-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-2,3-dimethoxybenzoic acid
CID 164691111
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone
CID 164694919
(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 135119872

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone?
The IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone (CID 135102707) is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone.
What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone?
The canonical SMILES for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone is COc1cc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)nc2ccccc12.
What is the InChIKey of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone?
The InChIKey is XKZMKCGJNCDIFW-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-20(26)9-12-28-21(19(20)25)7-10-23(11-8-21)18(24)16-13-17(27-2)14-5-3-4-6-15(14)22-16/h3-6,13,19,25-26H,7-12H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone?
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone has a molecular weight of 386.45 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone is sourced from PubChem (CID 135102707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).