(2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol

C16H22BrN3O2 — CID 126716041

IUPAC(2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol
SMILESCc1c(Br)ccc2c1ncn2CC(O)C[C@H]1NCCC[C@@H]1O
InChIInChI=1S/C16H22BrN3O2/c1-10-12(17)4-5-14-16(10)19-9-20(14)8-11(21)7-13-15(22)3-2-6-18-13/h4-5,9,11,13,15,18,21-22H,2-3,6-8H2,1H3/t11?,13-,15+/m1/s1
InChIKeyZLXNDYOSAPYTQR-ICSQTIAXSA-N
MW368.28 g/mol
LogP1.97
Rot. Bonds4

About (2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol

(2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol (PubChem CID 126716041) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is (2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol
PubChem CID126716041
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Name(2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol
SMILESCc1c(Br)ccc2c1ncn2CC(O)C[C@H]1NCCC[C@@H]1O
InChIInChI=1S/C16H22BrN3O2/c1-10-12(17)4-5-14-16(10)19-9-20(14)8-11(21)7-13-15(22)3-2-6-18-13/h4-5,9,11,13,15,18,21-22H,2-3,6-8H2,1H3/t11?,13-,15+/m1/s1
InChIKeyZLXNDYOSAPYTQR-ICSQTIAXSA-N
XLogP1.97
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-[3-(4,5-dichlorobenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol
CID 126716029
2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol
CID 135304299
6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride
CID 161081269
6-cyclopropyl-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one
CID 142602107
(2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304029
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 54772245
6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one
CID 142602083
(2R,3S)-2-[3-(6-bromo-7-methylimidazo[4,5-b]pyridin-3-yl)propyl]piperidin-3-ol
CID 135304077
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 158153150
6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride
CID 159583169
6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one
CID 142602109
(2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride
CID 153284020

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol?
The IUPAC name of (2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol (CID 126716041) is (2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol.
What is the SMILES notation for (2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol?
The canonical SMILES for (2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol is Cc1c(Br)ccc2c1ncn2CC(O)C[C@H]1NCCC[C@@H]1O.
What is the InChIKey of (2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol?
The InChIKey is ZLXNDYOSAPYTQR-ICSQTIAXSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-10-12(17)4-5-14-16(10)19-9-20(14)8-11(21)7-13-15(22)3-2-6-18-13/h4-5,9,11,13,15,18,21-22H,2-3,6-8H2,1H3/t11?,13-,15+/m1/s1.
What are the key properties of (2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol?
(2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol has a molecular weight of 368.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol is sourced from PubChem (CID 126716041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).