(3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one

C24H21N3O3 — CID 70889230

IUPAC(3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one
SMILESO=C1CC[C@H](C2=C(Oc3ccc(C(=O)c4nc5ccccc5[nH]4)cc3)N=CCC2)C1
InChIInChI=1S/C24H21N3O3/c28-17-10-7-16(14-17)19-4-3-13-25-24(19)30-18-11-8-15(9-12-18)22(29)23-26-20-5-1-2-6-21(20)27-23/h1-2,5-6,8-9,11-13,16H,3-4,7,10,14H2,(H,26,27)/t16-/m0/s1
InChIKeyJSKLSPNWFRMFLQ-INIZCTEOSA-N
MW399.45 g/mol
LogP4.62
Rot. Bonds5

About (3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one

(3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one (PubChem CID 70889230) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one
PubChem CID70889230
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name(3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one
SMILESO=C1CC[C@H](C2=C(Oc3ccc(C(=O)c4nc5ccccc5[nH]4)cc3)N=CCC2)C1
InChIInChI=1S/C24H21N3O3/c28-17-10-7-16(14-17)19-4-3-13-25-24(19)30-18-11-8-15(9-12-18)22(29)23-26-20-5-1-2-6-21(20)27-23/h1-2,5-6,8-9,11-13,16H,3-4,7,10,14H2,(H,26,27)/t16-/m0/s1
InChIKeyJSKLSPNWFRMFLQ-INIZCTEOSA-N
XLogP4.62
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1H-benzimidazol-2-yl-(4-pyridin-2-yloxyphenyl)methanone;cyclopentanone
CID 143998449
[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
1H-benzimidazol-2-yl-[4-[3-(1-hydroxyazepan-4-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 71080373
1H-benzimidazol-2-yl-[4-[[3-(cyclopenten-1-yl)-2-pyridinyl]oxy]phenyl]methanone
CID 59327036
1H-benzimidazol-2-yl-(4-phenylmethoxyphenyl)methanone
CID 13162273
1-[4-(1H-benzimidazole-2-carbonyl)phenyl]-3-hydroxypyrrolidine-2,5-dione
CID 19354480
1H-benzimidazol-2-yl-[4-[3-(4-methylcyclohexen-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 91084844
1H-benzimidazol-2-yl-[4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]methanone
CID 59351281
1H-benzimidazol-2-yl-[4-(3-pyridin-4-ylpyrazin-2-yl)oxyphenyl]methanone;molecular hydrogen
CID 143998309
4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-1,2-dihydropyrazin-3-yl]-1-methylpiperidin-2-one
CID 163510685
tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate
CID 157476857
1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid
CID 68608455

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one (CID 70889230) is (3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one is O=C1CC[C@H](C2=C(Oc3ccc(C(=O)c4nc5ccccc5[nH]4)cc3)N=CCC2)C1.
What is the InChIKey of (3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one?
The InChIKey is JSKLSPNWFRMFLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21N3O3/c28-17-10-7-16(14-17)19-4-3-13-25-24(19)30-18-11-8-15(9-12-18)22(29)23-26-20-5-1-2-6-21(20)27-23/h1-2,5-6,8-9,11-13,16H,3-4,7,10,14H2,(H,26,27)/t16-/m0/s1.
What are the key properties of (3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one?
(3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one has a molecular weight of 399.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3,4-dihydropyridin-5-yl]cyclopentan-1-one is sourced from PubChem (CID 70889230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).