methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate

C25H30N2O7 — CID 20631682

IUPACmethyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
SMILESC=Cc1ccc(-c2ccc(C(=O)NCC(C)C)nc2C(=O)OC)c(C(=O)OCOCCOC)c1
InChIInChI=1S/C25H30N2O7/c1-6-17-7-8-18(20(13-17)24(29)34-15-33-12-11-31-4)19-9-10-21(23(28)26-14-16(2)3)27-22(19)25(30)32-5/h6-10,13,16H,1,11-12,14-15H2,2-5H3,(H,26,28)
InChIKeyIPLBKJSKVVXAQV-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.34
Rot. Bonds12

About methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate

methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate (PubChem CID 20631682) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
PubChem CID20631682
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Namemethyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
SMILESC=Cc1ccc(-c2ccc(C(=O)NCC(C)C)nc2C(=O)OC)c(C(=O)OCOCCOC)c1
InChIInChI=1S/C25H30N2O7/c1-6-17-7-8-18(20(13-17)24(29)34-15-33-12-11-31-4)19-9-10-21(23(28)26-14-16(2)3)27-22(19)25(30)32-5/h6-10,13,16H,1,11-12,14-15H2,2-5H3,(H,26,28)
InChIKeyIPLBKJSKVVXAQV-UHFFFAOYSA-N
XLogP3.34
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 155556246
methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 155529531
methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 155554626
ethyl 5-methyl-4-[4-[[(3S)-oxolan-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxylate
CID 125519823
Methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
CID 20631681
Ethyl 2-methyl-6-({2-[4-(trifluoromethyl)phenyl]ethyl}carbamoyl)pyridine-3-carboxylate
CID 37696336
Methyl 6-(2,6-difluoro-3-(isopropylcarbamoyl)phenyl)-5-fluoropicolinate
CID 66652581
3-Amino-6-[2-fluoro-5-[[(1-methylethyl)amino]carbonyl]phenyl]-2-pyridinecarboxylic acid methyl ester
CID 68184635
Butyl 6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
CID 68357541
Methyl 5-[[2-fluoro-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
CID 90314496
Methyl 6-[[(2-fluoro-6-formylbenzoyl)amino]methyl]pyridine-2-carboxylate
CID 178053105
Methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate
CID 134832845

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate (CID 20631682) is methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate is C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)nc2C(=O)OC)c(C(=O)OCOCCOC)c1.
What is the InChIKey of methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is IPLBKJSKVVXAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-6-17-7-8-18(20(13-17)24(29)34-15-33-12-11-31-4)19-9-10-21(23(28)26-14-16(2)3)27-22(19)25(30)32-5/h6-10,13,16H,1,11-12,14-15H2,2-5H3,(H,26,28).
What are the key properties of methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 20631682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).