1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C44H51FN8O4Si — CID 162512883

IUPAC1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1cc(-n2c(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nnc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C44H51FN8O4Si/c1-44(2,3)58(35-15-10-8-11-16-35,36-17-12-9-13-18-36)57-28-14-19-42-48-49-43(32-20-22-33(45)23-21-32)52(42)34-24-25-46-41(29-34)47-37-30-39(53(54)55)38(31-40(37)56-7)51(6)27-26-50(4)5/h8-13,15-18,20-25,29-31H,14,19,26-28H2,1-7H3,(H,46,47)
InChIKeyXSPRXERWMORONM-UHFFFAOYSA-N
MW803.03 g/mol
LogP7.64
Rot. Bonds17

About 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 162512883) has the molecular formula C44H51FN8O4Si and a molecular weight of 803.03 g/mol. Its IUPAC name is 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
PubChem CID162512883
Molecular FormulaC44H51FN8O4Si
Molecular Weight803.03 g/mol
Exact Mass802.38
IUPAC Name1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1cc(-n2c(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nnc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C44H51FN8O4Si/c1-44(2,3)58(35-15-10-8-11-16-35,36-17-12-9-13-18-36)57-28-14-19-42-48-49-43(32-20-22-33(45)23-21-32)52(42)34-24-25-46-41(29-34)47-37-30-39(53(54)55)38(31-40(37)56-7)51(6)27-26-50(4)5/h8-13,15-18,20-25,29-31H,14,19,26-28H2,1-7H3,(H,46,47)
InChIKeyXSPRXERWMORONM-UHFFFAOYSA-N
XLogP7.64
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.03
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 162512883) is 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1cc(-n2c(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nnc2-c2ccc(F)cc2)ccn1.
What is the InChIKey of 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The InChIKey is XSPRXERWMORONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FN8O4Si/c1-44(2,3)58(35-15-10-8-11-16-35,36-17-12-9-13-18-36)57-28-14-19-42-48-49-43(32-20-22-33(45)23-21-32)52(42)34-24-25-46-41(29-34)47-37-30-39(53(54)55)38(31-40(37)56-7)51(6)27-26-50(4)5/h8-13,15-18,20-25,29-31H,14,19,26-28H2,1-7H3,(H,46,47).
What are the key properties of 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 803.03 g/mol, XLogP of 7.64, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 162512883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).