1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone

C28H33N3O4 — CID 110142828

IUPAC1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone
SMILESCOc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)Cn4cnc5ccccc54)CC3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C28H33N3O4/c1-27(2)21-15-28(17-34-26(21)20-14-19(33-3)8-9-24(20)35-27)10-12-30(13-11-28)25(32)16-31-18-29-22-6-4-5-7-23(22)31/h4-9,14,18,21,26H,10-13,15-17H2,1-3H3/t21-,26+/m0/s1
InChIKeyRMKVPHDWWNUVMM-HFZDXXHNSA-N
MW475.59 g/mol
LogP4.60
Rot. Bonds3

About 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone

1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone (PubChem CID 110142828) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone
PubChem CID110142828
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone
SMILESCOc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)Cn4cnc5ccccc54)CC3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C28H33N3O4/c1-27(2)21-15-28(17-34-26(21)20-14-19(33-3)8-9-24(20)35-27)10-12-30(13-11-28)25(32)16-31-18-29-22-6-4-5-7-23(22)31/h4-9,14,18,21,26H,10-13,15-17H2,1-3H3/t21-,26+/m0/s1
InChIKeyRMKVPHDWWNUVMM-HFZDXXHNSA-N
XLogP4.60
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone (CID 110142828) is 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone is COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)Cn4cnc5ccccc54)CC3)C[C@@H]1C(C)(C)O2.
What is the InChIKey of 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone?
The InChIKey is RMKVPHDWWNUVMM-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-27(2)21-15-28(17-34-26(21)20-14-19(33-3)8-9-24(20)35-27)10-12-30(13-11-28)25(32)16-31-18-29-22-6-4-5-7-23(22)31/h4-9,14,18,21,26H,10-13,15-17H2,1-3H3/t21-,26+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone?
1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone has a molecular weight of 475.59 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone is sourced from PubChem (CID 110142828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).