methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate

C17H23N3O2 — CID 175924231

IUPACmethyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(CN2CCC[C@H](C)C2)cc2c1ncn2C
InChIInChI=1S/C17H23N3O2/c1-12-5-4-6-20(9-12)10-13-7-14(17(21)22-3)16-15(8-13)19(2)11-18-16/h7-8,11-12H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyOVVKACKAJSURJQ-LBPRGKRZSA-N
MW301.39 g/mol
LogP2.59
Rot. Bonds3

About methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate

methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate (PubChem CID 175924231) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate
PubChem CID175924231
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Namemethyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(CN2CCC[C@H](C)C2)cc2c1ncn2C
InChIInChI=1S/C17H23N3O2/c1-12-5-4-6-20(9-12)10-13-7-14(17(21)22-3)16-15(8-13)19(2)11-18-16/h7-8,11-12H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyOVVKACKAJSURJQ-LBPRGKRZSA-N
XLogP2.59
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate (CID 175924231) is methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate is COC(=O)c1cc(CN2CCC[C@H](C)C2)cc2c1ncn2C.
What is the InChIKey of methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate?
The InChIKey is OVVKACKAJSURJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-5-4-6-20(9-12)10-13-7-14(17(21)22-3)16-15(8-13)19(2)11-18-16/h7-8,11-12H,4-6,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate?
methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 175924231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).