5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine

C25H34N4O3 — CID 110142709

IUPAC5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine
SMILESCNc1ncc(CN2CCC3(CC2)CO[C@@H]2c4cccc(OC)c4OC(C)(C)[C@H]2C3)cn1
InChIInChI=1S/C25H34N4O3/c1-24(2)19-12-25(16-31-21(19)18-6-5-7-20(30-4)22(18)32-24)8-10-29(11-9-25)15-17-13-27-23(26-3)28-14-17/h5-7,13-14,19,21H,8-12,15-16H2,1-4H3,(H,26,27,28)/t19-,21+/m0/s1
InChIKeyPVOYABJBNGUNEN-PZJWPPBQSA-N
MW438.57 g/mol
LogP4.06
Rot. Bonds4

About 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine

5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine (PubChem CID 110142709) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine
PubChem CID110142709
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine
SMILESCNc1ncc(CN2CCC3(CC2)CO[C@@H]2c4cccc(OC)c4OC(C)(C)[C@H]2C3)cn1
InChIInChI=1S/C25H34N4O3/c1-24(2)19-12-25(16-31-21(19)18-6-5-7-20(30-4)22(18)32-24)8-10-29(11-9-25)15-17-13-27-23(26-3)28-14-17/h5-7,13-14,19,21H,8-12,15-16H2,1-4H3,(H,26,27,28)/t19-,21+/m0/s1
InChIKeyPVOYABJBNGUNEN-PZJWPPBQSA-N
XLogP4.06
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine?
The IUPAC name of 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine (CID 110142709) is 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine is CNc1ncc(CN2CCC3(CC2)CO[C@@H]2c4cccc(OC)c4OC(C)(C)[C@H]2C3)cn1.
What is the InChIKey of 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine?
The InChIKey is PVOYABJBNGUNEN-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-24(2)19-12-25(16-31-21(19)18-6-5-7-20(30-4)22(18)32-24)8-10-29(11-9-25)15-17-13-27-23(26-3)28-14-17/h5-7,13-14,19,21H,8-12,15-16H2,1-4H3,(H,26,27,28)/t19-,21+/m0/s1.
What are the key properties of 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine?
5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine has a molecular weight of 438.57 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]methyl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 110142709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).