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

C25H30N2O4 — CID 110142618

IUPAC[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccccn4)CC3)CO[C@H]21
InChIInChI=1S/C25H30N2O4/c1-24(2)18-15-25(10-13-27(14-11-25)23(28)19-8-4-5-12-26-19)16-30-21(18)17-7-6-9-20(29-3)22(17)31-24/h4-9,12,18,21H,10-11,13-16H2,1-3H3/t18-,21+/m0/s1
InChIKeyAHZVCNAXHXPKCZ-GHTZIAJQSA-N
MW422.53 g/mol
LogP4.26
Rot. Bonds2

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

[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone (PubChem CID 110142618) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone
PubChem CID110142618
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccccn4)CC3)CO[C@H]21
InChIInChI=1S/C25H30N2O4/c1-24(2)18-15-25(10-13-27(14-11-25)23(28)19-8-4-5-12-26-19)16-30-21(18)17-7-6-9-20(29-3)22(17)31-24/h4-9,12,18,21H,10-11,13-16H2,1-3H3/t18-,21+/m0/s1
InChIKeyAHZVCNAXHXPKCZ-GHTZIAJQSA-N
XLogP4.26
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone
CID 110142590
[(4aS,10bS)-7-ethoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
CID 110142587
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
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone
CID 110142782
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 110142883
[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 175655545
(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
CID 110142641
[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 110144033
[(3R)-3-(pyrazin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 125017858
[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone
CID 110142671
[(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 175655804
1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone
CID 110142766

Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone (CID 110142618) is [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone is COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccccn4)CC3)CO[C@H]21.
What is the InChIKey of [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone?
The InChIKey is AHZVCNAXHXPKCZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-24(2)18-15-25(10-13-27(14-11-25)23(28)19-8-4-5-12-26-19)16-30-21(18)17-7-6-9-20(29-3)22(17)31-24/h4-9,12,18,21H,10-11,13-16H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone?
[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone has a molecular weight of 422.53 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 110142618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).