methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate

C14H15BrN2O3 — CID 146458597

IUPACmethyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)nc1n2[C@@H](C)CC[C@@H]1O
InChIInChI=1S/C14H15BrN2O3/c1-7-3-4-11(18)13-16-10-6-8(14(19)20-2)5-9(15)12(10)17(7)13/h5-7,11,18H,3-4H2,1-2H3/t7-,11-/m0/s1
InChIKeyDIEKZUIPLQGYOA-CPCISQLKSA-N
MW339.19 g/mol
LogP2.97
Rot. Bonds1

About methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate

methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate (PubChem CID 146458597) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
PubChem CID146458597
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Namemethyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)nc1n2[C@@H](C)CC[C@@H]1O
InChIInChI=1S/C14H15BrN2O3/c1-7-3-4-11(18)13-16-10-6-8(14(19)20-2)5-9(15)12(10)17(7)13/h5-7,11,18H,3-4H2,1-2H3/t7-,11-/m0/s1
InChIKeyDIEKZUIPLQGYOA-CPCISQLKSA-N
XLogP2.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate
CID 146458753
methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
CID 150511749
methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate
CID 75487822
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
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methyl 8-bromo-2-[(2R)-2-methylmorpholin-4-yl]quinoxaline-6-carboxylate
CID 129029826
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate
CID 118098431
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
CID 66690849
methyl 5-bromoquinazoline-7-carboxylate
CID 171373776
methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate
CID 162737630
methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate
CID 155591593

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
The IUPAC name of methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate (CID 146458597) is methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate.
What is the SMILES notation for methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
The canonical SMILES for methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate is COC(=O)c1cc(Br)c2c(c1)nc1n2[C@@H](C)CC[C@@H]1O.
What is the InChIKey of methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
The InChIKey is DIEKZUIPLQGYOA-CPCISQLKSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-7-3-4-11(18)13-16-10-6-8(14(19)20-2)5-9(15)12(10)17(7)13/h5-7,11,18H,3-4H2,1-2H3/t7-,11-/m0/s1.
What are the key properties of methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate has a molecular weight of 339.19 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate is sourced from PubChem (CID 146458597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).