2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid

C22H28N2O6 — CID 163333635

IUPAC2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(c3cc(C(=O)O)c4ccccc4n3)CC2)O1.O=CO
InChIInChI=1S/C21H26N2O4.CH2O2/c1-2-15-11-14(24)13-21(27-15)7-9-23(10-8-21)19-12-17(20(25)26)16-5-3-4-6-18(16)22-19;2-1-3/h3-6,12,14-15,24H,2,7-11,13H2,1H3,(H,25,26);1H,(H,2,3)/t14-,15+;/m1./s1
InChIKeyOFWVBDLTXYAOBE-LIOBNPLQSA-N
MW416.47 g/mol
LogP2.92
Rot. Bonds3

About 2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid

2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid (PubChem CID 163333635) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid.

Molecular Properties

Compound Name2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid
PubChem CID163333635
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(c3cc(C(=O)O)c4ccccc4n3)CC2)O1.O=CO
InChIInChI=1S/C21H26N2O4.CH2O2/c1-2-15-11-14(24)13-21(27-15)7-9-23(10-8-21)19-12-17(20(25)26)16-5-3-4-6-18(16)22-19;2-1-3/h3-6,12,14-15,24H,2,7-11,13H2,1H3,(H,25,26);1H,(H,2,3)/t14-,15+;/m1./s1
InChIKeyOFWVBDLTXYAOBE-LIOBNPLQSA-N
XLogP2.92
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154567022
2-(4-hydroxy-4-methylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 81108049
(2S,4R)-2-ethyl-9-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154568041
2-(4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)quinoline-4-carboxamide
CID 146041384
4-[[2-(4-hydroxypiperidin-1-yl)quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid
CID 86707366
2-[4-[(1R)-1-morpholin-4-ylethyl]piperidin-1-yl]quinoline-4-carboxylic acid
CID 97200460
2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid
CID 166619103
2-(2-ethylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 43266682
N-propyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxamide
CID 117089242
2-(3-methoxypyrrolidin-1-yl)quinoline-4-carboxylic acid
CID 103534285
2-morpholin-4-yl-N-(1-morpholin-4-ylpropan-2-yl)quinoline-4-carboxamide
CID 46975816
N-(2-ethylphenyl)-2-(4-methylpiperidin-1-yl)quinoline-4-carboxamide
CID 91232917

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid?
The IUPAC name of 2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid (CID 163333635) is 2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid.
What is the SMILES notation for 2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid?
The canonical SMILES for 2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid is CC[C@H]1C[C@@H](O)CC2(CCN(c3cc(C(=O)O)c4ccccc4n3)CC2)O1.O=CO.
What is the InChIKey of 2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid?
The InChIKey is OFWVBDLTXYAOBE-LIOBNPLQSA-N. The full InChI is InChI=1S/C21H26N2O4.CH2O2/c1-2-15-11-14(24)13-21(27-15)7-9-23(10-8-21)19-12-17(20(25)26)16-5-3-4-6-18(16)22-19;2-1-3/h3-6,12,14-15,24H,2,7-11,13H2,1H3,(H,25,26);1H,(H,2,3)/t14-,15+;/m1./s1.
What are the key properties of 2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid?
2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid has a molecular weight of 416.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid is sourced from PubChem (CID 163333635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).