1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide

C27H29BrN8O4 — CID 66623417

IUPAC1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
SMILESCc1ccc(Br)cc1-n1cnc(C(N)=O)c1C(=O)Nc1nc2ccc(OCC(=O)NCC3CCNCC3)cc2[nH]1
InChIInChI=1S/C27H29BrN8O4/c1-15-2-3-17(28)10-21(15)36-14-32-23(25(29)38)24(36)26(39)35-27-33-19-5-4-18(11-20(19)34-27)40-13-22(37)31-12-16-6-8-30-9-7-16/h2-5,10-11,14,16,30H,6-9,12-13H2,1H3,(H2,29,38)(H,31,37)(H2,33,34,35,39)
InChIKeyKPUCTNRKDGRYGG-UHFFFAOYSA-N
MW609.49 g/mol
LogP2.67
Rot. Bonds9

About 1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide

1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide (PubChem CID 66623417) has the molecular formula C27H29BrN8O4 and a molecular weight of 609.49 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
PubChem CID66623417
Molecular FormulaC27H29BrN8O4
Molecular Weight609.49 g/mol
Exact Mass608.15
IUPAC Name1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
SMILESCc1ccc(Br)cc1-n1cnc(C(N)=O)c1C(=O)Nc1nc2ccc(OCC(=O)NCC3CCNCC3)cc2[nH]1
InChIInChI=1S/C27H29BrN8O4/c1-15-2-3-17(28)10-21(15)36-14-32-23(25(29)38)24(36)26(39)35-27-33-19-5-4-18(11-20(19)34-27)40-13-22(37)31-12-16-6-8-30-9-7-16/h2-5,10-11,14,16,30H,6-9,12-13H2,1H3,(H2,29,38)(H,31,37)(H2,33,34,35,39)
InChIKeyKPUCTNRKDGRYGG-UHFFFAOYSA-N
XLogP2.67
TPSA169.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.49
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide (CID 66623417) is 1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide is Cc1ccc(Br)cc1-n1cnc(C(N)=O)c1C(=O)Nc1nc2ccc(OCC(=O)NCC3CCNCC3)cc2[nH]1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?
The InChIKey is KPUCTNRKDGRYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN8O4/c1-15-2-3-17(28)10-21(15)36-14-32-23(25(29)38)24(36)26(39)35-27-33-19-5-4-18(11-20(19)34-27)40-13-22(37)31-12-16-6-8-30-9-7-16/h2-5,10-11,14,16,30H,6-9,12-13H2,1H3,(H2,29,38)(H,31,37)(H2,33,34,35,39).
What are the key properties of 1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?
1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide has a molecular weight of 609.49 g/mol, XLogP of 2.67, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-5-N-[6-[2-oxo-2-(piperidin-4-ylmethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 66623417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).