tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C34H37N5O2 — CID 164553430

About tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164553430) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 164553430
• Molecular Formula: C34H37N5O2
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.29
• IUPAC Name: tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1cc(-c2[nH]c3cc(-c4ccc5nc([C@H]6[C@@H]7CC[C@@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc3c2C)cc(C)n1
• InChI: InChI=1S/C34H37N5O2/c1-18-13-24(14-19(2)35-18)30-20(3)26-11-8-21(16-28(26)36-30)22-9-12-27-29(17-22)38-32(37-27)31-23-7-10-25(15-23)39(31)33(40)41-34(4,5)6/h8-9,11-14,16-17,23,25,31,36H,7,10,15H2,1-6H3,(H,37,38)/t23-,25+,31-/m1/s1
• InChIKey: CMHITTINNAHNCG-MWCHUDNESA-N
• XLogP: 8.16
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164553430) is tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is Cc1cc(-c2[nH]c3cc(-c4ccc5nc([C@H]6[C@@H]7CC[C@@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc3c2C)cc(C)n1.

What is the InChIKey of tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is CMHITTINNAHNCG-MWCHUDNESA-N. The full InChI is InChI=1S/C34H37N5O2/c1-18-13-24(14-19(2)35-18)30-20(3)26-11-8-21(16-28(26)36-30)22-9-12-27-29(17-22)38-32(37-27)31-23-7-10-25(15-23)39(31)33(40)41-34(4,5)6/h8-9,11-14,16-17,23,25,31,36H,7,10,15H2,1-6H3,(H,37,38)/t23-,25+,31-/m1/s1.

What are the key properties of tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 8.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,3R,4R)-3-[6-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164553430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).