(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C25H32N2O5S — CID 155987278

IUPAC(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(S(=O)(=O)c4cccnc4)CC3)CO[C@H]21
InChIInChI=1S/C25H32N2O5S/c1-4-30-21-9-5-8-19-22-20(24(2,3)32-23(19)21)15-25(17-31-22)10-13-27(14-11-25)33(28,29)18-7-6-12-26-16-18/h5-9,12,16,20,22H,4,10-11,13-15,17H2,1-3H3/t20-,22+/m0/s1
InChIKeySJHQEOHILIWGJF-RBBKRZOGSA-N
MW472.61 g/mol
LogP4.20
Rot. Bonds4

About (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 155987278) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID155987278
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(S(=O)(=O)c4cccnc4)CC3)CO[C@H]21
InChIInChI=1S/C25H32N2O5S/c1-4-30-21-9-5-8-19-22-20(24(2,3)32-23(19)21)15-25(17-31-22)10-13-27(14-11-25)33(28,29)18-7-6-12-26-16-18/h5-9,12,16,20,22H,4,10-11,13-15,17H2,1-3H3/t20-,22+/m0/s1
InChIKeySJHQEOHILIWGJF-RBBKRZOGSA-N
XLogP4.20
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Related Compounds

9-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-pyridin-3-ylsulfonyl-3,9-diazaspiro[5.5]undecane
CID 145979224
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-pyrrolidin-1-ylsulfonylpyridine
CID 2441114
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-piperidin-1-ylsulfonylpyridine
CID 2442378
1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone
CID 155901953
3-((4-(((3,5-Dimethoxybenzyl)oxy)methyl)piperidin-1-yl)sulfonyl)pyridine
CID 71784863
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]pyridine-3-sulfonamide
CID 71884039
3-[3-(3-Cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]sulfonylpyridine;ethane
CID 142074496
Sdccgsbi-0661560.P001
CID 4786231
6,7-Dimethoxy-2-(3-pyridinylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 23939453
N-((4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)pyridine-3-sulfonamide
CID 49753241
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 56206163
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 56497712

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 155987278) is (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(S(=O)(=O)c4cccnc4)CC3)CO[C@H]21.
What is the InChIKey of (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is SJHQEOHILIWGJF-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-4-30-21-9-5-8-19-22-20(24(2,3)32-23(19)21)15-25(17-31-22)10-13-27(14-11-25)33(28,29)18-7-6-12-26-16-18/h5-9,12,16,20,22H,4,10-11,13-15,17H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 472.61 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-pyridin-3-ylsulfonylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 155987278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).