6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one

C27H28BrN3O2 — CID 158668176

IUPAC6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@H](CC(=O)c1ccc2ccccc2c1)CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1
InChIInChI=1S/C27H28BrN3O2/c1-18(14-26(32)21-7-6-19-4-2-3-5-20(19)15-21)17-30-12-10-23(11-13-30)31-25-9-8-22(28)16-24(25)29-27(31)33/h2-9,15-16,18,23H,10-14,17H2,1H3,(H,29,33)/t18-/m1/s1
InChIKeyUZSVLIHXFHSSPA-GOSISDBHSA-N
MW506.44 g/mol
LogP5.79
Rot. Bonds6

About 6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one

6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 158668176) has the molecular formula C27H28BrN3O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID158668176
Molecular FormulaC27H28BrN3O2
Molecular Weight506.44 g/mol
Exact Mass505.14
IUPAC Name6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@H](CC(=O)c1ccc2ccccc2c1)CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1
InChIInChI=1S/C27H28BrN3O2/c1-18(14-26(32)21-7-6-19-4-2-3-5-20(19)15-21)17-30-12-10-23(11-13-30)31-25-9-8-22(28)16-24(25)29-27(31)33/h2-9,15-16,18,23H,10-14,17H2,1H3,(H,29,33)/t18-/m1/s1
InChIKeyUZSVLIHXFHSSPA-GOSISDBHSA-N
XLogP5.79
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]naphthalene-2-carboxamide
CID 25105713
N-[1-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]cyclopropanecarboxamide;ethane
CID 144647327
N-[(2S)-1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]naphthalene-2-carboxamide
CID 44573132
3-[1-(2-hydroxy-2-naphthalen-2-ylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 12915864
N-[(2S)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-1H-indole-2-carboxamide
CID 53470148
4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide
CID 53469896
3-cyclopropyl-6-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
CID 117365069
6-bromo-3-[1-[(2R)-2-methyl-4-oxo-4-[(2S)-2-phenylcyclopropyl]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;6-chloro-3-[1-[4-(4-methylphenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[4-(1,2-dihydronaphthalen-2-yl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[4-(6-methylnaphthalen-2-yl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-(4-naphthalen-2-yl-4-oxobutyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-(4-oxo-6-phenylhex-5-ynyl)piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-(4-oxo-4-quinolin-6-ylbutyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 158326682
5-fluoro-N-[(2S)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-1H-indole-2-carboxamide
CID 53470150
3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one
CID 70512358
trans-(1R,2R)-N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 44573119
6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
CID 53470056

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 158668176) is 6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one is C[C@H](CC(=O)c1ccc2ccccc2c1)CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1.
What is the InChIKey of 6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is UZSVLIHXFHSSPA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28BrN3O2/c1-18(14-26(32)21-7-6-19-4-2-3-5-20(19)15-21)17-30-12-10-23(11-13-30)31-25-9-8-22(28)16-24(25)29-27(31)33/h2-9,15-16,18,23H,10-14,17H2,1H3,(H,29,33)/t18-/m1/s1.
What are the key properties of 6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 506.44 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 158668176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).