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

C26H27N3O4 — CID 124879638

IUPAC6-[3-[(2S)-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-/m0/s1
InChIKeyVBGJIUSOTGNPAO-NRFANRHFSA-N
MW445.52 g/mol
LogP4.67
Rot. Bonds5

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

6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (PubChem CID 124879638) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
PubChem CID124879638
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name6-[3-[(2S)-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-/m0/s1
InChIKeyVBGJIUSOTGNPAO-NRFANRHFSA-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'}

Analyze 6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (CID 124879638) is 6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 6-[3-[(2S)-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-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The InChIKey is VBGJIUSOTGNPAO-NRFANRHFSA-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-/m0/s1.
What are the key properties of 6-[3-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
6-[3-[(2S)-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-[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 124879638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).