4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one

C25H27N5O2 — CID 95849261

IUPAC4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
SMILESCc1cc2nc([C@H]3CCCCN3C(=O)[C@H](C)c3n[nH]c(=O)c4ccccc34)[nH]c2cc1C
InChIInChI=1S/C25H27N5O2/c1-14-12-19-20(13-15(14)2)27-23(26-19)21-10-6-7-11-30(21)25(32)16(3)22-17-8-4-5-9-18(17)24(31)29-28-22/h4-5,8-9,12-13,16,21H,6-7,10-11H2,1-3H3,(H,26,27)(H,29,31)/t16-,21-/m1/s1
InChIKeyWYPUJXHFKSDCDH-IIBYNOLFSA-N
MW429.52 g/mol
LogP4.27
Rot. Bonds3

About 4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one

4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one (PubChem CID 95849261) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
PubChem CID95849261
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
SMILESCc1cc2nc([C@H]3CCCCN3C(=O)[C@H](C)c3n[nH]c(=O)c4ccccc34)[nH]c2cc1C
InChIInChI=1S/C25H27N5O2/c1-14-12-19-20(13-15(14)2)27-23(26-19)21-10-6-7-11-30(21)25(32)16(3)22-17-8-4-5-9-18(17)24(31)29-28-22/h4-5,8-9,12-13,16,21H,6-7,10-11H2,1-3H3,(H,26,27)(H,29,31)/t16-,21-/m1/s1
InChIKeyWYPUJXHFKSDCDH-IIBYNOLFSA-N
XLogP4.27
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 92554910
[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92554912
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 16668925
1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-imidazol-1-ylethanone
CID 126470110
2-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-3H-quinazolin-4-one
CID 137209357
methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123917193
4-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 94876669
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
methyl N-[1-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 75303449
4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 131907658
4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 131950335
methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90369906

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one (CID 95849261) is 4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one is Cc1cc2nc([C@H]3CCCCN3C(=O)[C@H](C)c3n[nH]c(=O)c4ccccc34)[nH]c2cc1C.
What is the InChIKey of 4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The InChIKey is WYPUJXHFKSDCDH-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-14-12-19-20(13-15(14)2)27-23(26-19)21-10-6-7-11-30(21)25(32)16(3)22-17-8-4-5-9-18(17)24(31)29-28-22/h4-5,8-9,12-13,16,21H,6-7,10-11H2,1-3H3,(H,26,27)(H,29,31)/t16-,21-/m1/s1.
What are the key properties of 4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one has a molecular weight of 429.52 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 95849261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).