2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide

C25H23N7O3 — CID 163620870

IUPAC2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESC[C@@H](Oc1cncc(C(O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)c1)c1ccccc1
InChIInChI=1S/C25H23N7O3/c1-15(16-6-3-2-4-7-16)35-18-12-17(13-26-14-18)22(33)31-25-29-20-9-5-8-19(21(20)30-25)23(34)32-24-27-10-11-28-24/h2-15,22,33H,1H3,(H2,29,30,31)(H2,27,28,32,34)/t15-,22?/m1/s1
InChIKeyHNZKJIBOOGUORF-JGHKVMFLSA-N
MW469.51 g/mol
LogP4.18
Rot. Bonds8

About 2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide

2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 163620870) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
PubChem CID163620870
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESC[C@@H](Oc1cncc(C(O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)c1)c1ccccc1
InChIInChI=1S/C25H23N7O3/c1-15(16-6-3-2-4-7-16)35-18-12-17(13-26-14-18)22(33)31-25-29-20-9-5-8-19(21(20)30-25)23(34)32-24-27-10-11-28-24/h2-15,22,33H,1H3,(H2,29,30,31)(H2,27,28,32,34)/t15-,22?/m1/s1
InChIKeyHNZKJIBOOGUORF-JGHKVMFLSA-N
XLogP4.18
TPSA140.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 163620870) is 2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide is C[C@@H](Oc1cncc(C(O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)c1)c1ccccc1.
What is the InChIKey of 2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is HNZKJIBOOGUORF-JGHKVMFLSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-15(16-6-3-2-4-7-16)35-18-12-17(13-26-14-18)22(33)31-25-29-20-9-5-8-19(21(20)30-25)23(34)32-24-27-10-11-28-24/h2-15,22,33H,1H3,(H2,29,30,31)(H2,27,28,32,34)/t15-,22?/m1/s1.
What are the key properties of 2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide?
2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[5-[(1R)-1-phenylethoxy]-3-pyridinyl]methyl]amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 163620870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).