1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole

C23H26N6 — CID 102484209

IUPAC1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole
SMILESCn1c(CN2C[C@@H]3C[C@H]2CN3Cc2nc3ccccc3n2C)nc2ccccc21
InChIInChI=1S/C23H26N6/c1-26-20-9-5-3-7-18(20)24-22(26)14-28-12-17-11-16(28)13-29(17)15-23-25-19-8-4-6-10-21(19)27(23)2/h3-10,16-17H,11-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyKQBSDHYFDYNMST-IRXDYDNUSA-N
MW386.50 g/mol
LogP2.92
Rot. Bonds4

About 1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole

1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole (PubChem CID 102484209) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole
PubChem CID102484209
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole
SMILESCn1c(CN2C[C@@H]3C[C@H]2CN3Cc2nc3ccccc3n2C)nc2ccccc21
InChIInChI=1S/C23H26N6/c1-26-20-9-5-3-7-18(20)24-22(26)14-28-12-17-11-16(28)13-29(17)15-23-25-19-8-4-6-10-21(19)27(23)2/h3-10,16-17H,11-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyKQBSDHYFDYNMST-IRXDYDNUSA-N
XLogP2.92
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole?
The IUPAC name of 1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole (CID 102484209) is 1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole is Cn1c(CN2C[C@@H]3C[C@H]2CN3Cc2nc3ccccc3n2C)nc2ccccc21.
What is the InChIKey of 1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole?
The InChIKey is KQBSDHYFDYNMST-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H26N6/c1-26-20-9-5-3-7-18(20)24-22(26)14-28-12-17-11-16(28)13-29(17)15-23-25-19-8-4-6-10-21(19)27(23)2/h3-10,16-17H,11-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole?
1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole has a molecular weight of 386.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 102484209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).