methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate

C34H36N8O4 — CID 166494641

About methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate

methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate (PubChem CID 166494641) has the molecular formula C34H36N8O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate
• PubChem CID: 166494641
• Molecular Formula: C34H36N8O4
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.29
• IUPAC Name: methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(Nc2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cn1
• InChI: InChI=1S/C34H36N8O4/c1-40-30-24(12-21(14-27(30)45-2)33(43)42-17-20-6-10-25(42)29(20)35)38-32(40)26-13-19-7-11-28(39-31(19)41(26)16-18-4-5-18)37-22-8-9-23(36-15-22)34(44)46-3/h7-9,11-15,18,20,25,29H,4-6,10,16-17,35H2,1-3H3,(H,37,39)/t20?,25?,29-/m1/s1
• InChIKey: OXZSGUHAEZREAM-UCDZCMRKSA-N
• XLogP: 4.50
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate (CID 166494641) is methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(Nc2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cn1.

What is the InChIKey of methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate?

The InChIKey is OXZSGUHAEZREAM-UCDZCMRKSA-N. The full InChI is InChI=1S/C34H36N8O4/c1-40-30-24(12-21(14-27(30)45-2)33(43)42-17-20-6-10-25(42)29(20)35)38-32(40)26-13-19-7-11-28(39-31(19)41(26)16-18-4-5-18)37-22-8-9-23(36-15-22)34(44)46-3/h7-9,11-15,18,20,25,29H,4-6,10,16-17,35H2,1-3H3,(H,37,39)/t20?,25?,29-/m1/s1.

What are the key properties of methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate?

methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate has a molecular weight of 620.71 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 166494641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).