methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde

C39H40N4O8 — CID 164948572

IUPACmethyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde
SMILESC=C(C(=O)OC)C(O)c1ncccc1C.COC(=O)c1cc2c(C)cccn2c1.Cc1cccn2cc(C(=O)O)cc12.Cc1cccnc1C=O
InChIInChI=1S/C11H13NO3.C11H11NO2.C10H9NO2.C7H7NO/c1-7-5-4-6-12-9(7)10(13)8(2)11(14)15-3;1-8-4-3-5-12-7-9(6-10(8)12)11(13)14-2;1-7-3-2-4-11-6-8(10(12)13)5-9(7)11;1-6-3-2-4-8-7(6)5-9/h4-6,10,13H,2H2,1,3H3;3-7H,1-2H3;2-6H,1H3,(H,12,13);2-5H,1H3
InChIKeyAFDZRVZASANVHJ-UHFFFAOYSA-N
MW692.77 g/mol
LogP6.34
Rot. Bonds6

About methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde

methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde (PubChem CID 164948572) has the molecular formula C39H40N4O8 and a molecular weight of 692.77 g/mol. Its IUPAC name is methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde.

Molecular Properties

Compound Namemethyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde
PubChem CID164948572
Molecular FormulaC39H40N4O8
Molecular Weight692.77 g/mol
Exact Mass692.28
IUPAC Namemethyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde
SMILESC=C(C(=O)OC)C(O)c1ncccc1C.COC(=O)c1cc2c(C)cccn2c1.Cc1cccn2cc(C(=O)O)cc12.Cc1cccnc1C=O
InChIInChI=1S/C11H13NO3.C11H11NO2.C10H9NO2.C7H7NO/c1-7-5-4-6-12-9(7)10(13)8(2)11(14)15-3;1-8-4-3-5-12-7-9(6-10(8)12)11(13)14-2;1-7-3-2-4-11-6-8(10(12)13)5-9(7)11;1-6-3-2-4-8-7(6)5-9/h4-6,10,13H,2H2,1,3H3;3-7H,1-2H3;2-6H,1H3,(H,12,13);2-5H,1H3
InChIKeyAFDZRVZASANVHJ-UHFFFAOYSA-N
XLogP6.34
TPSA161.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 158481761
Methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid
CID 164994791
Methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde
CID 165076102
Bis(carbon dioxide);methyl 5-(trifluoromethyl)indolizine-2-carboxylate;methyl 6-(trifluoromethyl)pyridine-2-carboxylate;2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;[2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] acetate;5-(trifluoromethyl)indolizine-2-carboxylic acid;6-(trifluoromethyl)pyridine-2-carbaldehyde;6-(trifluoromethyl)pyridine-2-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanol
CID 165078628
Ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate
CID 102443383
Ethyl 3-(2-ethoxycarbonylindolizin-3-yl)indolizine-2-carboxylate
CID 102443384
2-[2-[2-(Indolizine-1-carbonyloxy)ethoxy]ethoxy]ethyl 7-methylindolizine-1-carboxylate
CID 135076779
ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate
CID 139051298
Ethyl 3-benzoyl-7-(3-benzoyl-1-ethoxycarbonylindolizin-7-yl)indolizine-1-carboxylate
CID 10886398
Diethyl 3-benzoyl-7-[3-benzoyl-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate
CID 101053706
2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid
CID 58401669
4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc
CID 59480086

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde?
The IUPAC name of methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde (CID 164948572) is methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde.
What is the SMILES notation for methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde?
The canonical SMILES for methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde is C=C(C(=O)OC)C(O)c1ncccc1C.COC(=O)c1cc2c(C)cccn2c1.Cc1cccn2cc(C(=O)O)cc12.Cc1cccnc1C=O.
What is the InChIKey of methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde?
The InChIKey is AFDZRVZASANVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.C11H11NO2.C10H9NO2.C7H7NO/c1-7-5-4-6-12-9(7)10(13)8(2)11(14)15-3;1-8-4-3-5-12-7-9(6-10(8)12)11(13)14-2;1-7-3-2-4-11-6-8(10(12)13)5-9(7)11;1-6-3-2-4-8-7(6)5-9/h4-6,10,13H,2H2,1,3H3;3-7H,1-2H3;2-6H,1H3,(H,12,13);2-5H,1H3.
What are the key properties of methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde?
methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde has a molecular weight of 692.77 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 164948572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).