5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide

C30H40ClN7O2Si — CID 153453979

IUPAC5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C30H40ClN7O2Si/c1-36-12-14-37(15-13-36)11-5-9-33-30(39)29-35-27-18-22(26-19-24(31)23-20-32-10-8-25(23)34-26)6-7-28(27)38(29)21-40-16-17-41(2,3)4/h6-8,10,18-20H,5,9,11-17,21H2,1-4H3,(H,33,39)
InChIKeyVREVGLWTFKTKEA-UHFFFAOYSA-N
MW594.24 g/mol
LogP4.98
Rot. Bonds11

About 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide

5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide (PubChem CID 153453979) has the molecular formula C30H40ClN7O2Si and a molecular weight of 594.24 g/mol. Its IUPAC name is 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
PubChem CID153453979
Molecular FormulaC30H40ClN7O2Si
Molecular Weight594.24 g/mol
Exact Mass593.27
IUPAC Name5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C30H40ClN7O2Si/c1-36-12-14-37(15-13-36)11-5-9-33-30(39)29-35-27-18-22(26-19-24(31)23-20-32-10-8-25(23)34-26)6-7-28(27)38(29)21-40-16-17-41(2,3)4/h6-8,10,18-20H,5,9,11-17,21H2,1-4H3,(H,33,39)
InChIKeyVREVGLWTFKTKEA-UHFFFAOYSA-N
XLogP4.98
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.24
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The IUPAC name of 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide (CID 153453979) is 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide.
What is the SMILES notation for 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The canonical SMILES for 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide is CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.
What is the InChIKey of 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The InChIKey is VREVGLWTFKTKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O2Si/c1-36-12-14-37(15-13-36)11-5-9-33-30(39)29-35-27-18-22(26-19-24(31)23-20-32-10-8-25(23)34-26)6-7-28(27)38(29)21-40-16-17-41(2,3)4/h6-8,10,18-20H,5,9,11-17,21H2,1-4H3,(H,33,39).
What are the key properties of 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide has a molecular weight of 594.24 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 153453979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).