[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone

C25H28N4O3 — CID 110142799

IUPAC[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone
SMILESCC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4ccc5n[nH]nc5c4)CC3)C[C@@H]21
InChIInChI=1S/C25H28N4O3/c1-24(2)18-14-25(15-31-22(18)17-5-3-4-6-21(17)32-24)9-11-29(12-10-25)23(30)16-7-8-19-20(13-16)27-28-26-19/h3-8,13,18,22H,9-12,14-15H2,1-2H3,(H,26,27,28)/t18-,22+/m0/s1
InChIKeyVOWYIUCDOGWXGM-PGRDOPGGSA-N
MW432.52 g/mol
LogP4.13
Rot. Bonds1

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

[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone (PubChem CID 110142799) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone
PubChem CID110142799
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone
SMILESCC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4ccc5n[nH]nc5c4)CC3)C[C@@H]21
InChIInChI=1S/C25H28N4O3/c1-24(2)18-14-25(15-31-22(18)17-5-3-4-6-21(17)32-24)9-11-29(12-10-25)23(30)16-7-8-19-20(13-16)27-28-26-19/h3-8,13,18,22H,9-12,14-15H2,1-2H3,(H,26,27,28)/t18-,22+/m0/s1
InChIKeyVOWYIUCDOGWXGM-PGRDOPGGSA-N
XLogP4.13
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone?
The IUPAC name of [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone (CID 110142799) is [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone.
What is the SMILES notation for [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone?
The canonical SMILES for [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone is CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4ccc5n[nH]nc5c4)CC3)C[C@@H]21.
What is the InChIKey of [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone?
The InChIKey is VOWYIUCDOGWXGM-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-24(2)18-14-25(15-31-22(18)17-5-3-4-6-21(17)32-24)9-11-29(12-10-25)23(30)16-7-8-19-20(13-16)27-28-26-19/h3-8,13,18,22H,9-12,14-15H2,1-2H3,(H,26,27,28)/t18-,22+/m0/s1.
What are the key properties of [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone?
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone has a molecular weight of 432.52 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 110142799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).