1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone

C25H23N3O3 — CID 59326796

IUPAC1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone
SMILESC[C@]1(O)CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C25H23N3O3/c1-25(30)13-12-17(15-25)19-5-4-14-26-24(19)31-18-10-8-16(9-11-18)22(29)23-27-20-6-2-3-7-21(20)28-23/h2-11,14,17,30H,12-13,15H2,1H3,(H,27,28)/t17-,25+/m1/s1
InChIKeyBRVHEKADILFBGL-NSYGIPOTSA-N
MW413.48 g/mol
LogP5.00
Rot. Bonds5

About 1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone

1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone (PubChem CID 59326796) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone
PubChem CID59326796
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone
SMILESC[C@]1(O)CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C25H23N3O3/c1-25(30)13-12-17(15-25)19-5-4-14-26-24(19)31-18-10-8-16(9-11-18)22(29)23-27-20-6-2-3-7-21(20)28-23/h2-11,14,17,30H,12-13,15H2,1H3,(H,27,28)/t17-,25+/m1/s1
InChIKeyBRVHEKADILFBGL-NSYGIPOTSA-N
XLogP5.00
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone (CID 59326796) is 1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone is C[C@]1(O)CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone?
The InChIKey is BRVHEKADILFBGL-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-25(30)13-12-17(15-25)19-5-4-14-26-24(19)31-18-10-8-16(9-11-18)22(29)23-27-20-6-2-3-7-21(20)28-23/h2-11,14,17,30H,12-13,15H2,1H3,(H,27,28)/t17-,25+/m1/s1.
What are the key properties of 1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone?
1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone has a molecular weight of 413.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[[3-[(1R,3S)-3-hydroxy-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 59326796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).