1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone

C25H33N3O3 — CID 110142714

IUPAC1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)Cn4cc(C)cn4)CC3)CO[C@H]21
InChIInChI=1S/C25H33N3O3/c1-17-5-6-19-21(11-17)31-24(3,4)20-12-25(16-30-23(19)20)7-9-27(10-8-25)22(29)15-28-14-18(2)13-26-28/h5-6,11,13-14,20,23H,7-10,12,15-16H2,1-4H3/t20-,23+/m0/s1
InChIKeyVNUQTFOTEXWQQO-NZQKXSOJSA-N
MW423.56 g/mol
LogP4.06
Rot. Bonds2

About 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 110142714) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID110142714
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)Cn4cc(C)cn4)CC3)CO[C@H]21
InChIInChI=1S/C25H33N3O3/c1-17-5-6-19-21(11-17)31-24(3,4)20-12-25(16-30-23(19)20)7-9-27(10-8-25)22(29)15-28-14-18(2)13-26-28/h5-6,11,13-14,20,23H,7-10,12,15-16H2,1-4H3/t20-,23+/m0/s1
InChIKeyVNUQTFOTEXWQQO-NZQKXSOJSA-N
XLogP4.06
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 110142714) is 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)Cn4cc(C)cn4)CC3)CO[C@H]21.
What is the InChIKey of 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is VNUQTFOTEXWQQO-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17-5-6-19-21(11-17)31-24(3,4)20-12-25(16-30-23(19)20)7-9-27(10-8-25)22(29)15-28-14-18(2)13-26-28/h5-6,11,13-14,20,23H,7-10,12,15-16H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 423.56 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 110142714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).