5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine

C37H54N2O4Si2 — CID 10974298

IUPAC5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine
SMILESCc1cc([C@H]2C[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O2)cnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H54N2O4Si2/c1-26(2)44(27(3)4)40-25-36-35(42-45(43-44,28(5)6)29(7)8)21-34(41-36)33-20-30(9)37(38-22-33)39(23-31-16-12-10-13-17-31)24-32-18-14-11-15-19-32/h10-20,22,26-29,34-36H,21,23-25H2,1-9H3/t34-,35+,36-/m1/s1
InChIKeyHZTVWDQMGLBNJR-ZTJXOPACSA-N
MW647.02 g/mol
LogP9.38
Rot. Bonds10

About 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine

5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine (PubChem CID 10974298) has the molecular formula C37H54N2O4Si2 and a molecular weight of 647.02 g/mol. Its IUPAC name is 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine
PubChem CID10974298
Molecular FormulaC37H54N2O4Si2
Molecular Weight647.02 g/mol
Exact Mass646.36
IUPAC Name5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine
SMILESCc1cc([C@H]2C[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O2)cnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H54N2O4Si2/c1-26(2)44(27(3)4)40-25-36-35(42-45(43-44,28(5)6)29(7)8)21-34(41-36)33-20-30(9)37(38-22-33)39(23-31-16-12-10-13-17-31)24-32-18-14-11-15-19-32/h10-20,22,26-29,34-36H,21,23-25H2,1-9H3/t34-,35+,36-/m1/s1
InChIKeyHZTVWDQMGLBNJR-ZTJXOPACSA-N
XLogP9.38
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.02
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine?
The IUPAC name of 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine (CID 10974298) is 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine.
What is the SMILES notation for 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine?
The canonical SMILES for 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine is Cc1cc([C@H]2C[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O2)cnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine?
The InChIKey is HZTVWDQMGLBNJR-ZTJXOPACSA-N. The full InChI is InChI=1S/C37H54N2O4Si2/c1-26(2)44(27(3)4)40-25-36-35(42-45(43-44,28(5)6)29(7)8)21-34(41-36)33-20-30(9)37(38-22-33)39(23-31-16-12-10-13-17-31)24-32-18-14-11-15-19-32/h10-20,22,26-29,34-36H,21,23-25H2,1-9H3/t34-,35+,36-/m1/s1.
What are the key properties of 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine?
5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine has a molecular weight of 647.02 g/mol, XLogP of 9.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzyl-3-methylpyridin-2-amine is sourced from PubChem (CID 10974298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).