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

C26H33N3O3 — CID 110142770

IUPAC[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cnc(C)nc4C)CC3)CO[C@H]21
InChIInChI=1S/C26H33N3O3/c1-16-6-7-19-22(12-16)32-25(4,5)21-13-26(15-31-23(19)21)8-10-29(11-9-26)24(30)20-14-27-18(3)28-17(20)2/h6-7,12,14,21,23H,8-11,13,15H2,1-5H3/t21-,23+/m0/s1
InChIKeyFONOZFFCSBFVBD-JTHBVZDNSA-N
MW435.57 g/mol
LogP4.57
Rot. Bonds1

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

[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (PubChem CID 110142770) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
PubChem CID110142770
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cnc(C)nc4C)CC3)CO[C@H]21
InChIInChI=1S/C26H33N3O3/c1-16-6-7-19-22(12-16)32-25(4,5)21-13-26(15-31-23(19)21)8-10-29(11-9-26)24(30)20-14-27-18(3)28-17(20)2/h6-7,12,14,21,23H,8-11,13,15H2,1-5H3/t21-,23+/m0/s1
InChIKeyFONOZFFCSBFVBD-JTHBVZDNSA-N
XLogP4.57
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (CID 110142770) is [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cnc(C)nc4C)CC3)CO[C@H]21.
What is the InChIKey of [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The InChIKey is FONOZFFCSBFVBD-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-16-6-7-19-22(12-16)32-25(4,5)21-13-26(15-31-23(19)21)8-10-29(11-9-26)24(30)20-14-27-18(3)28-17(20)2/h6-7,12,14,21,23H,8-11,13,15H2,1-5H3/t21-,23+/m0/s1.
What are the key properties of [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone has a molecular weight of 435.57 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 110142770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).