(4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one

C27H36N2OSi — CID 139188257

IUPAC(4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one
SMILESCC(C)[Si]1(C(C)C)C[C@]2(C)C(=O)N(Cc3ccccc3)c3ccccc3C2=NC1(C)C
InChIInChI=1S/C27H36N2OSi/c1-19(2)31(20(3)4)18-27(7)24(28-26(31,5)6)22-15-11-12-16-23(22)29(25(27)30)17-21-13-9-8-10-14-21/h8-16,19-20H,17-18H2,1-7H3/t27-/m0/s1
InChIKeyRCGWEFSCEAFMDF-MHZLTWQESA-N
MW432.68 g/mol
LogP6.63
Rot. Bonds4

About (4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one

(4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one (PubChem CID 139188257) has the molecular formula C27H36N2OSi and a molecular weight of 432.68 g/mol. Its IUPAC name is (4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one.

Molecular Properties

Compound Name(4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one
PubChem CID139188257
Molecular FormulaC27H36N2OSi
Molecular Weight432.68 g/mol
Exact Mass432.26
IUPAC Name(4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one
SMILESCC(C)[Si]1(C(C)C)C[C@]2(C)C(=O)N(Cc3ccccc3)c3ccccc3C2=NC1(C)C
InChIInChI=1S/C27H36N2OSi/c1-19(2)31(20(3)4)18-27(7)24(28-26(31,5)6)22-15-11-12-16-23(22)29(25(27)30)17-21-13-9-8-10-14-21/h8-16,19-20H,17-18H2,1-7H3/t27-/m0/s1
InChIKeyRCGWEFSCEAFMDF-MHZLTWQESA-N
XLogP6.63
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.68
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one?
The IUPAC name of (4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one (CID 139188257) is (4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one.
What is the SMILES notation for (4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one?
The canonical SMILES for (4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one is CC(C)[Si]1(C(C)C)C[C@]2(C)C(=O)N(Cc3ccccc3)c3ccccc3C2=NC1(C)C.
What is the InChIKey of (4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one?
The InChIKey is RCGWEFSCEAFMDF-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36N2OSi/c1-19(2)31(20(3)4)18-27(7)24(28-26(31,5)6)22-15-11-12-16-23(22)29(25(27)30)17-21-13-9-8-10-14-21/h8-16,19-20H,17-18H2,1-7H3/t27-/m0/s1.
What are the key properties of (4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one?
(4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one has a molecular weight of 432.68 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-benzyl-2,2,4a-trimethyl-3,3-di(propan-2-yl)-4H-[1,3]azasilino[5,6-c]quinolin-5-one is sourced from PubChem (CID 139188257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).