10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C22H26N6 — CID 22249620

IUPAC10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCC(CC)N1CCc2c(C)nc3c(-c4nc5ccccc5[nH]4)c(C)nn3c21
InChIInChI=1S/C22H26N6/c1-5-15(6-2)27-12-11-16-13(3)23-21-19(14(4)26-28(21)22(16)27)20-24-17-9-7-8-10-18(17)25-20/h7-10,15H,5-6,11-12H2,1-4H3,(H,24,25)
InChIKeyYNEYCZAXQSNTEJ-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.44
Rot. Bonds4

About 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 22249620) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID22249620
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCC(CC)N1CCc2c(C)nc3c(-c4nc5ccccc5[nH]4)c(C)nn3c21
InChIInChI=1S/C22H26N6/c1-5-15(6-2)27-12-11-16-13(3)23-21-19(14(4)26-28(21)22(16)27)20-24-17-9-7-8-10-18(17)25-20/h7-10,15H,5-6,11-12H2,1-4H3,(H,24,25)
InChIKeyYNEYCZAXQSNTEJ-UHFFFAOYSA-N
XLogP4.44
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 22249620) is 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CCC(CC)N1CCc2c(C)nc3c(-c4nc5ccccc5[nH]4)c(C)nn3c21.
What is the InChIKey of 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is YNEYCZAXQSNTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-5-15(6-2)27-12-11-16-13(3)23-21-19(14(4)26-28(21)22(16)27)20-24-17-9-7-8-10-18(17)25-20/h7-10,15H,5-6,11-12H2,1-4H3,(H,24,25).
What are the key properties of 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 374.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1H-benzimidazol-2-yl)-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 22249620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).