tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate

C42H54N8O4Si — CID 153453992

IUPACtert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C42H54N8O4Si/c1-42(2,3)54-41(52)49-21-19-48(20-22-49)40(51)39-46-37-25-31(11-14-38(37)50(39)29-53-23-24-55(4,5)6)35-26-36(33-27-43-16-15-34(33)45-35)44-32-12-9-30(10-13-32)28-47-17-7-8-18-47/h9-16,25-27H,7-8,17-24,28-29H2,1-6H3,(H,44,45)
InChIKeyDQOVIAGAAZDWRR-UHFFFAOYSA-N
MW763.03 g/mol
LogP7.99
Rot. Bonds11

About tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 153453992) has the molecular formula C42H54N8O4Si and a molecular weight of 763.03 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate
PubChem CID153453992
Molecular FormulaC42H54N8O4Si
Molecular Weight763.03 g/mol
Exact Mass762.40
IUPAC Nametert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C42H54N8O4Si/c1-42(2,3)54-41(52)49-21-19-48(20-22-49)40(51)39-46-37-25-31(11-14-38(37)50(39)29-53-23-24-55(4,5)6)35-26-36(33-27-43-16-15-34(33)45-35)44-32-12-9-30(10-13-32)28-47-17-7-8-18-47/h9-16,25-27H,7-8,17-24,28-29H2,1-6H3,(H,44,45)
InChIKeyDQOVIAGAAZDWRR-UHFFFAOYSA-N
XLogP7.99
TPSA117.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.03
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate (CID 153453992) is tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is DQOVIAGAAZDWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N8O4Si/c1-42(2,3)54-41(52)49-21-19-48(20-22-49)40(51)39-46-37-25-31(11-14-38(37)50(39)29-53-23-24-55(4,5)6)35-26-36(33-27-43-16-15-34(33)45-35)44-32-12-9-30(10-13-32)28-47-17-7-8-18-47/h9-16,25-27H,7-8,17-24,28-29H2,1-6H3,(H,44,45).
What are the key properties of tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 763.03 g/mol, XLogP of 7.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 153453992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).