ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C19H36N4O2 — CID 176953738

IUPACethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCC.CC.COC(=O)N1CCc2c(nc(C)n2CC2CCC(C)N2)C1
InChIInChI=1S/C15H24N4O2.2C2H6/c1-10-4-5-12(16-10)8-19-11(2)17-13-9-18(15(20)21-3)7-6-14(13)19;2*1-2/h10,12,16H,4-9H2,1-3H3;2*1-2H3
InChIKeyPEEUPMZOWUWPMP-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.51
Rot. Bonds2

About ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 176953738) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID176953738
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Nameethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCC.CC.COC(=O)N1CCc2c(nc(C)n2CC2CCC(C)N2)C1
InChIInChI=1S/C15H24N4O2.2C2H6/c1-10-4-5-12(16-10)8-19-11(2)17-13-9-18(15(20)21-3)7-6-14(13)19;2*1-2/h10,12,16H,4-9H2,1-3H3;2*1-2H3
InChIKeyPEEUPMZOWUWPMP-UHFFFAOYSA-N
XLogP3.51
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 176953738) is ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is CC.CC.COC(=O)N1CCc2c(nc(C)n2CC2CCC(C)N2)C1.
What is the InChIKey of ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is PEEUPMZOWUWPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.2C2H6/c1-10-4-5-12(16-10)8-19-11(2)17-13-9-18(15(20)21-3)7-6-14(13)19;2*1-2/h10,12,16H,4-9H2,1-3H3;2*1-2H3.
What are the key properties of ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 352.52 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methyl-1-[(5-methylpyrrolidin-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 176953738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).