6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

C26H27N3O4 — CID 124879639

IUPAC6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCCC[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C26H27N3O4/c1-16-13-25(31)33-23-15-22(32-2)17(14-18(16)23)10-11-24(30)29-12-6-5-9-21(29)26-27-19-7-3-4-8-20(19)28-26/h3-4,7-8,13-15,21H,5-6,9-12H2,1-2H3,(H,27,28)/t21-/m1/s1
InChIKeyVBGJIUSOTGNPAO-OAQYLSRUSA-N
MW445.52 g/mol
LogP4.67
Rot. Bonds5

About 6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (PubChem CID 124879639) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
PubChem CID124879639
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCCC[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C26H27N3O4/c1-16-13-25(31)33-23-15-22(32-2)17(14-18(16)23)10-11-24(30)29-12-6-5-9-21(29)26-27-19-7-3-4-8-20(19)28-26/h3-4,7-8,13-15,21H,5-6,9-12H2,1-2H3,(H,27,28)/t21-/m1/s1
InChIKeyVBGJIUSOTGNPAO-OAQYLSRUSA-N
XLogP4.67
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 124879638
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
1-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110219169
2-(1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carboxamide
CID 121239371
3-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 72929082
1-[4-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one
CID 124875916
1-[4-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-4-hydroxy-6-methylpyridin-2-one
CID 110204839
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51270033
1-[3-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 110244580
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 40820976
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 51270059
(3aR,7aR)-2-[3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124787208

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (CID 124879639) is 6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCCC[C@@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The InChIKey is VBGJIUSOTGNPAO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-16-13-25(31)33-23-15-22(32-2)17(14-18(16)23)10-11-24(30)29-12-6-5-9-21(29)26-27-19-7-3-4-8-20(19)28-26/h3-4,7-8,13-15,21H,5-6,9-12H2,1-2H3,(H,27,28)/t21-/m1/s1.
What are the key properties of 6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one has a molecular weight of 445.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 124879639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).