N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide

C29H28N8O2 — CID 169489584

IUPACN-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1cc(-c3cncn3C)nc3ccccc13)n2C1CCC2NC(=O)NC2C1
InChIInChI=1S/C29H28N8O2/c1-30-28(38)16-7-10-25-23(11-16)33-27(37(25)17-8-9-21-22(12-17)35-29(39)34-21)19-13-24(26-14-31-15-36(26)2)32-20-6-4-3-5-18(19)20/h3-7,10-11,13-15,17,21-22H,8-9,12H2,1-2H3,(H,30,38)(H2,34,35,39)
InChIKeyDIEGSRMFLJRDME-UHFFFAOYSA-N
MW520.60 g/mol
LogP3.79
Rot. Bonds4

About N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide

N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 169489584) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide
PubChem CID169489584
Molecular FormulaC29H28N8O2
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC NameN-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1cc(-c3cncn3C)nc3ccccc13)n2C1CCC2NC(=O)NC2C1
InChIInChI=1S/C29H28N8O2/c1-30-28(38)16-7-10-25-23(11-16)33-27(37(25)17-8-9-21-22(12-17)35-29(39)34-21)19-13-24(26-14-31-15-36(26)2)32-20-6-4-3-5-18(19)20/h3-7,10-11,13-15,17,21-22H,8-9,12H2,1-2H3,(H,30,38)(H2,34,35,39)
InChIKeyDIEGSRMFLJRDME-UHFFFAOYSA-N
XLogP3.79
TPSA118.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide (CID 169489584) is N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide is CNC(=O)c1ccc2c(c1)nc(-c1cc(-c3cncn3C)nc3ccccc13)n2C1CCC2NC(=O)NC2C1.
What is the InChIKey of N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is DIEGSRMFLJRDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-30-28(38)16-7-10-25-23(11-16)33-27(37(25)17-8-9-21-22(12-17)35-29(39)34-21)19-13-24(26-14-31-15-36(26)2)32-20-6-4-3-5-18(19)20/h3-7,10-11,13-15,17,21-22H,8-9,12H2,1-2H3,(H,30,38)(H2,34,35,39).
What are the key properties of N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide?
N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 169489584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).