N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide

C41H54N8O2Si — CID 153453960

IUPACN-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
SMILESC[Si](C)(C)CCOCn1c(C(=O)NCCCN2CCCCC2)nc2cc(-c3cc(Nc4ccc(CN5CCCC5)cc4)c4cnccc4n3)ccc21
InChIInChI=1S/C41H54N8O2Si/c1-52(2,3)25-24-51-30-49-39-15-12-32(26-38(39)46-40(49)41(50)43-17-9-23-47-19-5-4-6-20-47)36-27-37(34-28-42-18-16-35(34)45-36)44-33-13-10-31(11-14-33)29-48-21-7-8-22-48/h10-16,18,26-28H,4-9,17,19-25,29-30H2,1-3H3,(H,43,50)(H,44,45)
InChIKeyWYSYKIILHPJSDJ-UHFFFAOYSA-N
MW719.02 g/mol
LogP7.90
Rot. Bonds15

About N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide

N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide (PubChem CID 153453960) has the molecular formula C41H54N8O2Si and a molecular weight of 719.02 g/mol. Its IUPAC name is N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
PubChem CID153453960
Molecular FormulaC41H54N8O2Si
Molecular Weight719.02 g/mol
Exact Mass718.41
IUPAC NameN-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
SMILESC[Si](C)(C)CCOCn1c(C(=O)NCCCN2CCCCC2)nc2cc(-c3cc(Nc4ccc(CN5CCCC5)cc4)c4cnccc4n3)ccc21
InChIInChI=1S/C41H54N8O2Si/c1-52(2,3)25-24-51-30-49-39-15-12-32(26-38(39)46-40(49)41(50)43-17-9-23-47-19-5-4-6-20-47)36-27-37(34-28-42-18-16-35(34)45-36)44-33-13-10-31(11-14-33)29-48-21-7-8-22-48/h10-16,18,26-28H,4-9,17,19-25,29-30H2,1-3H3,(H,43,50)(H,44,45)
InChIKeyWYSYKIILHPJSDJ-UHFFFAOYSA-N
XLogP7.90
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.02
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The IUPAC name of N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide (CID 153453960) is N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide.
What is the SMILES notation for N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The canonical SMILES for N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide is C[Si](C)(C)CCOCn1c(C(=O)NCCCN2CCCCC2)nc2cc(-c3cc(Nc4ccc(CN5CCCC5)cc4)c4cnccc4n3)ccc21.
What is the InChIKey of N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The InChIKey is WYSYKIILHPJSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N8O2Si/c1-52(2,3)25-24-51-30-49-39-15-12-32(26-38(39)46-40(49)41(50)43-17-9-23-47-19-5-4-6-20-47)36-27-37(34-28-42-18-16-35(34)45-36)44-33-13-10-31(11-14-33)29-48-21-7-8-22-48/h10-16,18,26-28H,4-9,17,19-25,29-30H2,1-3H3,(H,43,50)(H,44,45).
What are the key properties of N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide has a molecular weight of 719.02 g/mol, XLogP of 7.90, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-piperidin-1-ylpropyl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 153453960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).