[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone

C37H38N8O3 — CID 166017420

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone (PubChem CID 166017420) has the molecular formula C37H38N8O3 and a molecular weight of 642.76 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone
• PubChem CID: 166017420
• Molecular Formula: C37H38N8O3
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.31
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone
• SMILES: COc1ncccc1-n1cc(Cn2c(-c3cc4ccccc4n3CC3CC3)nc3cc(C(=O)N4CC5CCC4[C@@H]5N)cc(OC)c32)cn1
• InChI: InChI=1S/C37H38N8O3/c1-47-32-16-26(37(46)43-21-25-11-12-29(43)33(25)38)14-27-34(32)44(19-23-17-40-45(20-23)30-8-5-13-39-36(30)48-2)35(41-27)31-15-24-6-3-4-7-28(24)42(31)18-22-9-10-22/h3-8,13-17,20,22,25,29,33H,9-12,18-19,21,38H2,1-2H3/t25?,29?,33-/m1/s1
• InChIKey: IJIKTRMBMUKJTE-ZTFYXODMSA-N
• XLogP: 5.28
• TPSA: 118.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone (CID 166017420) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone is COc1ncccc1-n1cc(Cn2c(-c3cc4ccccc4n3CC3CC3)nc3cc(C(=O)N4CC5CCC4[C@@H]5N)cc(OC)c32)cn1.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone?

The InChIKey is IJIKTRMBMUKJTE-ZTFYXODMSA-N. The full InChI is InChI=1S/C37H38N8O3/c1-47-32-16-26(37(46)43-21-25-11-12-29(43)33(25)38)14-27-34(32)44(19-23-17-40-45(20-23)30-8-5-13-39-36(30)48-2)35(41-27)31-15-24-6-3-4-7-28(24)42(31)18-22-9-10-22/h3-8,13-17,20,22,25,29,33H,9-12,18-19,21,38H2,1-2H3/t25?,29?,33-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone has a molecular weight of 642.76 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[[1-(2-methoxy-3-pyridinyl)pyrazol-4-yl]methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).