(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C24H32N2O3S — CID 110142678

IUPAC(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCOc1ccc2c(c1)[C@H]1OCC3(CCN(Cc4scnc4C)CC3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C24H32N2O3S/c1-16-21(30-15-25-16)13-26-9-7-24(8-10-26)12-19-22(28-14-24)18-11-17(27-4)5-6-20(18)29-23(19,2)3/h5-6,11,15,19,22H,7-10,12-14H2,1-4H3/t19-,22+/m0/s1
InChIKeyZMDYQTPWQOJBKD-SIKLNZKXSA-N
MW428.60 g/mol
LogP4.99
Rot. Bonds3

About (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 110142678) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID110142678
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCOc1ccc2c(c1)[C@H]1OCC3(CCN(Cc4scnc4C)CC3)C[C@@H]1C(C)(C)O2
InChIInChI=1S/C24H32N2O3S/c1-16-21(30-15-25-16)13-26-9-7-24(8-10-26)12-19-22(28-14-24)18-11-17(27-4)5-6-20(18)29-23(19,2)3/h5-6,11,15,19,22H,7-10,12-14H2,1-4H3/t19-,22+/m0/s1
InChIKeyZMDYQTPWQOJBKD-SIKLNZKXSA-N
XLogP4.99
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-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)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 110142678) is (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is COc1ccc2c(c1)[C@H]1OCC3(CCN(Cc4scnc4C)CC3)C[C@@H]1C(C)(C)O2.
What is the InChIKey of (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is ZMDYQTPWQOJBKD-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-16-21(30-15-25-16)13-26-9-7-24(8-10-26)12-19-22(28-14-24)18-11-17(27-4)5-6-20(18)29-23(19,2)3/h5-6,11,15,19,22H,7-10,12-14H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
(4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 428.60 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-9-methoxy-5,5-dimethyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 110142678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).