N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide

C38H49N7O3 — CID 166927111

IUPACN-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)Nc2nc3ccc(N4CCC(N5CCC6(CC5)CN(C)C6)CC4)cc3n2CC(C)(C)O)cc(C)n1
InChIInChI=1S/C38H49N7O3/c1-26-20-27(21-32(39-26)30-8-6-7-9-34(30)48-5)35(46)41-36-40-31-11-10-29(22-33(31)45(36)23-37(2,3)47)43-16-12-28(13-17-43)44-18-14-38(15-19-44)24-42(4)25-38/h6-11,20-22,28,47H,12-19,23-25H2,1-5H3,(H,40,41,46)
InChIKeySGFHIFQSHGLCHZ-UHFFFAOYSA-N
MW651.86 g/mol
LogP5.43
Rot. Bonds8

About N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide

N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide (PubChem CID 166927111) has the molecular formula C38H49N7O3 and a molecular weight of 651.86 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide
PubChem CID166927111
Molecular FormulaC38H49N7O3
Molecular Weight651.86 g/mol
Exact Mass651.39
IUPAC NameN-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)Nc2nc3ccc(N4CCC(N5CCC6(CC5)CN(C)C6)CC4)cc3n2CC(C)(C)O)cc(C)n1
InChIInChI=1S/C38H49N7O3/c1-26-20-27(21-32(39-26)30-8-6-7-9-34(30)48-5)35(46)41-36-40-31-11-10-29(22-33(31)45(36)23-37(2,3)47)43-16-12-28(13-17-43)44-18-14-38(15-19-44)24-42(4)25-38/h6-11,20-22,28,47H,12-19,23-25H2,1-5H3,(H,40,41,46)
InChIKeySGFHIFQSHGLCHZ-UHFFFAOYSA-N
XLogP5.43
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.86
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide?
The IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide (CID 166927111) is N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide?
The canonical SMILES for N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide is COc1ccccc1-c1cc(C(=O)Nc2nc3ccc(N4CCC(N5CCC6(CC5)CN(C)C6)CC4)cc3n2CC(C)(C)O)cc(C)n1.
What is the InChIKey of N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide?
The InChIKey is SGFHIFQSHGLCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N7O3/c1-26-20-27(21-32(39-26)30-8-6-7-9-34(30)48-5)35(46)41-36-40-31-11-10-29(22-33(31)45(36)23-37(2,3)47)43-16-12-28(13-17-43)44-18-14-38(15-19-44)24-42(4)25-38/h6-11,20-22,28,47H,12-19,23-25H2,1-5H3,(H,40,41,46).
What are the key properties of N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide?
N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide has a molecular weight of 651.86 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 166927111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).