ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate

C30H47ClN2O7 — CID 175378124

IUPACethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate
SMILESCCCCCCCCCC(C)C(=O)OC1NCCC(O)(Cn2cc(C(=O)OCC)c(Cl)cc2=O)C12CCOCC2
InChIInChI=1S/C30H47ClN2O7/c1-4-6-7-8-9-10-11-12-22(3)26(35)40-28-29(14-17-38-18-15-29)30(37,13-16-32-28)21-33-20-23(27(36)39-5-2)24(31)19-25(33)34/h19-20,22,28,32,37H,4-18,21H2,1-3H3
InChIKeyUGZJFALZABITIE-UHFFFAOYSA-N
MW583.17 g/mol
LogP4.85
Rot. Bonds14

About ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate

ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate (PubChem CID 175378124) has the molecular formula C30H47ClN2O7 and a molecular weight of 583.17 g/mol. Its IUPAC name is ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate
PubChem CID175378124
Molecular FormulaC30H47ClN2O7
Molecular Weight583.17 g/mol
Exact Mass582.31
IUPAC Nameethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate
SMILESCCCCCCCCCC(C)C(=O)OC1NCCC(O)(Cn2cc(C(=O)OCC)c(Cl)cc2=O)C12CCOCC2
InChIInChI=1S/C30H47ClN2O7/c1-4-6-7-8-9-10-11-12-22(3)26(35)40-28-29(14-17-38-18-15-29)30(37,13-16-32-28)21-33-20-23(27(36)39-5-2)24(31)19-25(33)34/h19-20,22,28,32,37H,4-18,21H2,1-3H3
InChIKeyUGZJFALZABITIE-UHFFFAOYSA-N
XLogP4.85
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.17
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate
CID 175175099
ethyl 4-(2-fluorophenyl)-1-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-oxopyridine-3-carboxylate
CID 175292061
[6-(hydroxymethyl)-2-azaspiro[3.3]heptan-3-yl] 2-methylheptanoate
CID 175070506
ethyl 1-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-cyclopropyl-6-oxopyridine-3-carboxylate
CID 175292035
[7-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-methylnonanoate
CID 155345209
ethyl 1-[[7-(3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-oxo-4-phenylpyridine-3-carboxylate
CID 134209669
[2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate
CID 175112914
[2-oxo-2-(pentan-2-ylamino)ethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 4566884
methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate
CID 175516789
2-methylpropyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 24518178
[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 4692168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate (CID 175378124) is ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate is CCCCCCCCCC(C)C(=O)OC1NCCC(O)(Cn2cc(C(=O)OCC)c(Cl)cc2=O)C12CCOCC2.
What is the InChIKey of ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is UGZJFALZABITIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47ClN2O7/c1-4-6-7-8-9-10-11-12-22(3)26(35)40-28-29(14-17-38-18-15-29)30(37,13-16-32-28)21-33-20-23(27(36)39-5-2)24(31)19-25(33)34/h19-20,22,28,32,37H,4-18,21H2,1-3H3.
What are the key properties of ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate?
ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 583.17 g/mol, XLogP of 4.85, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-[[5-hydroxy-1-(2-methylundecanoyloxy)-9-oxa-2-azaspiro[5.5]undecan-5-yl]methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 175378124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).