N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine

C24H35N3O4Si — CID 66653082

IUPACN-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine
SMILESCC1OC(c2ccncc2[N+](=O)[O-])CC(NCc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H35N3O4Si/c1-17-23(31-32(5,6)24(2,3)4)20(26-15-18-10-8-7-9-11-18)14-22(30-17)19-12-13-25-16-21(19)27(28)29/h7-13,16-17,20,22-23,26H,14-15H2,1-6H3
InChIKeyZCOSVNXPKNZQHW-UHFFFAOYSA-N
MW457.65 g/mol
LogP5.39
Rot. Bonds7

About N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine

N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine (PubChem CID 66653082) has the molecular formula C24H35N3O4Si and a molecular weight of 457.65 g/mol. Its IUPAC name is N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine.

Molecular Properties

Compound NameN-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine
PubChem CID66653082
Molecular FormulaC24H35N3O4Si
Molecular Weight457.65 g/mol
Exact Mass457.24
IUPAC NameN-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine
SMILESCC1OC(c2ccncc2[N+](=O)[O-])CC(NCc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H35N3O4Si/c1-17-23(31-32(5,6)24(2,3)4)20(26-15-18-10-8-7-9-11-18)14-22(30-17)19-12-13-25-16-21(19)27(28)29/h7-13,16-17,20,22-23,26H,14-15H2,1-6H3
InChIKeyZCOSVNXPKNZQHW-UHFFFAOYSA-N
XLogP5.39
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine?
The IUPAC name of N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine (CID 66653082) is N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine.
What is the SMILES notation for N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine?
The canonical SMILES for N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine is CC1OC(c2ccncc2[N+](=O)[O-])CC(NCc2ccccc2)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine?
The InChIKey is ZCOSVNXPKNZQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4Si/c1-17-23(31-32(5,6)24(2,3)4)20(26-15-18-10-8-7-9-11-18)14-22(30-17)19-12-13-25-16-21(19)27(28)29/h7-13,16-17,20,22-23,26H,14-15H2,1-6H3.
What are the key properties of N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine?
N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine has a molecular weight of 457.65 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine is sourced from PubChem (CID 66653082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).