1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide

C25H35N7O2 — CID 170220505

IUPAC1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(C)CN1C(=O)C(n1cc(Cn2cnc3cc(C)c(C)cc32)nn1)C(C)(C)C
InChIInChI=1S/C25H35N7O2/c1-15-8-21(23(33)26-7)31(11-15)24(34)22(25(4,5)6)32-13-18(28-29-32)12-30-14-27-19-9-16(2)17(3)10-20(19)30/h9-10,13-15,21-22H,8,11-12H2,1-7H3,(H,26,33)
InChIKeyOEYVPJDDVOGLHB-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.86
Rot. Bonds5

About 1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide

1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide (PubChem CID 170220505) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide
PubChem CID170220505
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(C)CN1C(=O)C(n1cc(Cn2cnc3cc(C)c(C)cc32)nn1)C(C)(C)C
InChIInChI=1S/C25H35N7O2/c1-15-8-21(23(33)26-7)31(11-15)24(34)22(25(4,5)6)32-13-18(28-29-32)12-30-14-27-19-9-16(2)17(3)10-20(19)30/h9-10,13-15,21-22H,8,11-12H2,1-7H3,(H,26,33)
InChIKeyOEYVPJDDVOGLHB-UHFFFAOYSA-N
XLogP2.86
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide (CID 170220505) is 1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide is CNC(=O)C1CC(C)CN1C(=O)C(n1cc(Cn2cnc3cc(C)c(C)cc32)nn1)C(C)(C)C.
What is the InChIKey of 1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide?
The InChIKey is OEYVPJDDVOGLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2/c1-15-8-21(23(33)26-7)31(11-15)24(34)22(25(4,5)6)32-13-18(28-29-32)12-30-14-27-19-9-16(2)17(3)10-20(19)30/h9-10,13-15,21-22H,8,11-12H2,1-7H3,(H,26,33).
What are the key properties of 1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide?
1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N,4-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170220505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).