(4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C23H30N2O2S — CID 110142677

IUPAC(4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1nc(CN2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)cs1
InChIInChI=1S/C23H30N2O2S/c1-16-24-17(14-28-16)13-25-10-8-23(9-11-25)12-19-21(26-15-23)18-6-4-5-7-20(18)27-22(19,2)3/h4-7,14,19,21H,8-13,15H2,1-3H3/t19-,21+/m0/s1
InChIKeyGGGXRVJWUZQLLJ-PZJWPPBQSA-N
MW398.57 g/mol
LogP4.98
Rot. Bonds2

About (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

(4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 110142677) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID110142677
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name(4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1nc(CN2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)cs1
InChIInChI=1S/C23H30N2O2S/c1-16-24-17(14-28-16)13-25-10-8-23(9-11-25)12-19-21(26-15-23)18-6-4-5-7-20(18)27-22(19,2)3/h4-7,14,19,21H,8-13,15H2,1-3H3/t19-,21+/m0/s1
InChIKeyGGGXRVJWUZQLLJ-PZJWPPBQSA-N
XLogP4.98
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 110142677) is (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is Cc1nc(CN2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)cs1.
What is the InChIKey of (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is GGGXRVJWUZQLLJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-16-24-17(14-28-16)13-25-10-8-23(9-11-25)12-19-21(26-15-23)18-6-4-5-7-20(18)27-22(19,2)3/h4-7,14,19,21H,8-13,15H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
(4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 398.57 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-5,5-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 110142677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).