formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate

C20H25N3O4 — CID 172896748

IUPACformic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CC2CCN(CCc3cccnc3)C2)c1.O=CO
InChIInChI=1S/C19H23N3O2.CH2O2/c1-24-19(23)18-10-17(12-21-13-18)9-16-5-8-22(14-16)7-4-15-3-2-6-20-11-15;2-1-3/h2-3,6,10-13,16H,4-5,7-9,14H2,1H3;1H,(H,2,3)
InChIKeyWZIVYAZQZPGRII-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.07
Rot. Bonds6

About formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate

formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate (PubChem CID 172896748) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate
PubChem CID172896748
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nameformic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CC2CCN(CCc3cccnc3)C2)c1.O=CO
InChIInChI=1S/C19H23N3O2.CH2O2/c1-24-19(23)18-10-17(12-21-13-18)9-16-5-8-22(14-16)7-4-15-3-2-6-20-11-15;2-1-3/h2-3,6,10-13,16H,4-5,7-9,14H2,1H3;1H,(H,2,3)
InChIKeyWZIVYAZQZPGRII-UHFFFAOYSA-N
XLogP2.07
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid
CID 171710037
2-methyl-N-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]methyl]propan-1-amine
CID 63849817
2-[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]ethanol
CID 115647965
3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]propanoic acid
CID 63262981
methyl 5-[[1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate
CID 166613973
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 95570929
[1-(2-pyridin-3-ylethyl)piperidin-3-yl]methanol
CID 63262723
methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate
CID 166623600
formic acid;5-[[1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid
CID 171330305
formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate
CID 171710314
N-methyl-1-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]methanamine;dihydrochloride
CID 119914710
3-[(1-ethylpiperidin-4-yl)methyl]pyridine
CID 95821334

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate (CID 172896748) is formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate is COC(=O)c1cncc(CC2CCN(CCc3cccnc3)C2)c1.O=CO.
What is the InChIKey of formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate?
The InChIKey is WZIVYAZQZPGRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.CH2O2/c1-24-19(23)18-10-17(12-21-13-18)9-16-5-8-22(14-16)7-4-15-3-2-6-20-11-15;2-1-3/h2-3,6,10-13,16H,4-5,7-9,14H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate?
formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 172896748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).