prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate

C27H35N3O6S — CID 164873388

IUPACprop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate
SMILESC=CCOC(=O)N1CC2(CCSCC2)CC1NN1C=CC(O)C(OCc2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C27H35N3O6S/c1-3-14-35-26(33)29-19-27(11-15-37-16-12-27)17-22(29)28-30-13-10-21(31)24(23(30)25(32)34-4-2)36-18-20-8-6-5-7-9-20/h3,5-10,13,21-22,28,31H,1,4,11-12,14-19H2,2H3
InChIKeyYDIKSHKKQNVFMB-UHFFFAOYSA-N
MW529.66 g/mol
LogP3.54
Rot. Bonds9

About prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate

prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 164873388) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID164873388
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Nameprop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate
SMILESC=CCOC(=O)N1CC2(CCSCC2)CC1NN1C=CC(O)C(OCc2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C27H35N3O6S/c1-3-14-35-26(33)29-19-27(11-15-37-16-12-27)17-22(29)28-30-13-10-21(31)24(23(30)25(32)34-4-2)36-18-20-8-6-5-7-9-20/h3,5-10,13,21-22,28,31H,1,4,11-12,14-19H2,2H3
InChIKeyYDIKSHKKQNVFMB-UHFFFAOYSA-N
XLogP3.54
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate with MolForge

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Related Compounds

prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate
CID 164873390
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665
1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 11024043
(8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67852639
dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
CID 123542757
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435
(3R)-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 155904367
benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 57105116
ethyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134974651
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate (CID 164873388) is prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate is C=CCOC(=O)N1CC2(CCSCC2)CC1NN1C=CC(O)C(OCc2ccccc2)=C1C(=O)OCC.
What is the InChIKey of prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is YDIKSHKKQNVFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-3-14-35-26(33)29-19-27(11-15-37-16-12-27)17-22(29)28-30-13-10-21(31)24(23(30)25(32)34-4-2)36-18-20-8-6-5-7-9-20/h3,5-10,13,21-22,28,31H,1,4,11-12,14-19H2,2H3.
What are the key properties of prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate?
prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 164873388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).