[(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

C26H31N5O4 — CID 175655545

IUPAC[(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
SMILESCc1cc2ncc(C(=O)N3CCC4(CC3)CO[C@@H]3c5cccc(O)c5OC(C)(C)[C@H]3C4)c(N)n2n1
InChIInChI=1S/C26H31N5O4/c1-15-11-20-28-13-17(23(27)31(20)29-15)24(33)30-9-7-26(8-10-30)12-18-21(34-14-26)16-5-4-6-19(32)22(16)35-25(18,2)3/h4-6,11,13,18,21,32H,7-10,12,14,27H2,1-3H3/t18-,21+/m0/s1
InChIKeyUYIMVRISUUGDSA-GHTZIAJQSA-N
MW477.57 g/mol
LogP3.50
Rot. Bonds1

About [(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

[(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 (PubChem CID 175655545) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175655545
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name[(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
SMILESCc1cc2ncc(C(=O)N3CCC4(CC3)CO[C@@H]3c5cccc(O)c5OC(C)(C)[C@H]3C4)c(N)n2n1
InChIInChI=1S/C26H31N5O4/c1-15-11-20-28-13-17(23(27)31(20)29-15)24(33)30-9-7-26(8-10-30)12-18-21(34-14-26)16-5-4-6-19(32)22(16)35-25(18,2)3/h4-6,11,13,18,21,32H,7-10,12,14,27H2,1-3H3/t18-,21+/m0/s1
InChIKeyUYIMVRISUUGDSA-GHTZIAJQSA-N
XLogP3.50
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc2ncc(C(=O)N3CCC4(CC3)CO[C@@H]3c5cccc(O)c5OC(C)(C)[C@H]3C4)c(N)n2n1.
What is the InChIKey of [(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?
The InChIKey is UYIMVRISUUGDSA-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-15-11-20-28-13-17(23(27)31(20)29-15)24(33)30-9-7-26(8-10-30)12-18-21(34-14-26)16-5-4-6-19(32)22(16)35-25(18,2)3/h4-6,11,13,18,21,32H,7-10,12,14,27H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.57 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 175655545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).