(6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride

C17H22ClN3O4 — CID 68933128

IUPAC(6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
SMILESCOC1CC2CC(OC(=O)n3c(=O)[nH]c4ccccc43)CC1N2C.Cl
InChIInChI=1S/C17H21N3O4.ClH/c1-19-10-7-11(9-14(19)15(8-10)23-2)24-17(22)20-13-6-4-3-5-12(13)18-16(20)21;/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,18,21);1H
InChIKeyYKRBDDUGJYNWKM-UHFFFAOYSA-N
MW367.83 g/mol
LogP1.99
Rot. Bonds2

About (6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride

(6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride (PubChem CID 68933128) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is (6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
PubChem CID68933128
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name(6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
SMILESCOC1CC2CC(OC(=O)n3c(=O)[nH]c4ccccc43)CC1N2C.Cl
InChIInChI=1S/C17H21N3O4.ClH/c1-19-10-7-11(9-14(19)15(8-10)23-2)24-17(22)20-13-6-4-3-5-12(13)18-16(20)21;/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,18,21);1H
InChIKeyYKRBDDUGJYNWKM-UHFFFAOYSA-N
XLogP1.99
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride?
The IUPAC name of (6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride (CID 68933128) is (6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride.
What is the SMILES notation for (6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride?
The canonical SMILES for (6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride is COC1CC2CC(OC(=O)n3c(=O)[nH]c4ccccc43)CC1N2C.Cl.
What is the InChIKey of (6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride?
The InChIKey is YKRBDDUGJYNWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4.ClH/c1-19-10-7-11(9-14(19)15(8-10)23-2)24-17(22)20-13-6-4-3-5-12(13)18-16(20)21;/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,18,21);1H.
What are the key properties of (6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride?
(6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride has a molecular weight of 367.83 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 68933128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).