trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate

C28H35N3O2 — CID 70986516

About trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 70986516) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 70986516
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@@]1(C2C=CC=CC2)C[C@H]1CN1[C@@H]2CC[C@H]1CC(n1c(C)nc3ccccc31)C2
• InChI: InChI=1S/C28H35N3O2/c1-3-33-27(32)28(20-9-5-4-6-10-20)17-21(28)18-30-22-13-14-23(30)16-24(15-22)31-19(2)29-25-11-7-8-12-26(25)31/h4-9,11-12,20-24H,3,10,13-18H2,1-2H3/t20?,21-,22-,23+,24?,28+/m0/s1
• InChIKey: JJTGACFPBUZJRD-AYLZLCSZSA-N
• XLogP: 5.21
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate (CID 70986516) is trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(C2C=CC=CC2)C[C@H]1CN1[C@@H]2CC[C@H]1CC(n1c(C)nc3ccccc31)C2.

What is the InChIKey of trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate?

The InChIKey is JJTGACFPBUZJRD-AYLZLCSZSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-3-33-27(32)28(20-9-5-4-6-10-20)17-21(28)18-30-22-13-14-23(30)16-24(15-22)31-19(2)29-25-11-7-8-12-26(25)31/h4-9,11-12,20-24H,3,10,13-18H2,1-2H3/t20?,21-,22-,23+,24?,28+/m0/s1.

What are the key properties of trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate?

trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 445.61 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1R,2R)-1-cyclohexa-2,4-dien-1-yl-2-[[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 70986516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).