tert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate

C39H56N8O4Si — CID 153453991

IUPACtert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C39H56N8O4Si/c1-39(2,3)51-38(49)46-21-19-45(20-22-46)37(48)36-43-34-25-29(11-12-35(34)47(36)28-50-23-24-52(4,5)6)32-26-33(30-27-40-15-13-31(30)42-32)41-14-10-18-44-16-8-7-9-17-44/h11-13,15,25-27H,7-10,14,16-24,28H2,1-6H3,(H,41,42)
InChIKeyNDGBFLNIIHSJQZ-UHFFFAOYSA-N
MW729.02 g/mol
LogP6.94
Rot. Bonds12

About tert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 153453991) has the molecular formula C39H56N8O4Si and a molecular weight of 729.02 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate
PubChem CID153453991
Molecular FormulaC39H56N8O4Si
Molecular Weight729.02 g/mol
Exact Mass728.42
IUPAC Nametert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nc3cc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C39H56N8O4Si/c1-39(2,3)51-38(49)46-21-19-45(20-22-46)37(48)36-43-34-25-29(11-12-35(34)47(36)28-50-23-24-52(4,5)6)32-26-33(30-27-40-15-13-31(30)42-32)41-14-10-18-44-16-8-7-9-17-44/h11-13,15,25-27H,7-10,14,16-24,28H2,1-6H3,(H,41,42)
InChIKeyNDGBFLNIIHSJQZ-UHFFFAOYSA-N
XLogP6.94
TPSA117.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 56.94
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-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate (CID 153453991) is tert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-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-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-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(NCCCN5CCCCC5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is NDGBFLNIIHSJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N8O4Si/c1-39(2,3)51-38(49)46-21-19-45(20-22-46)37(48)36-43-34-25-29(11-12-35(34)47(36)28-50-23-24-52(4,5)6)32-26-33(30-27-40-15-13-31(30)42-32)41-14-10-18-44-16-8-7-9-17-44/h11-13,15,25-27H,7-10,14,16-24,28H2,1-6H3,(H,41,42).
What are the key properties of tert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 729.02 g/mol, XLogP of 6.94, 12 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-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 153453991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).