ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate

C39H39N7O5 — CID 166611687

About ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 166611687) has the molecular formula C39H39N7O5 and a molecular weight of 685.79 g/mol. Its IUPAC name is ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate
• PubChem CID: 166611687
• Molecular Formula: C39H39N7O5
• Molecular Weight: 685.79 g/mol
• Exact Mass: 685.30
• IUPAC Name: ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c[nH]c2ccc(-c3ccc4cc(-c5nc6cc(C(=O)N7CC8CCC7[C@@H]8N)cc(OC)c6n5C)n(CC5CC5)c4n3)cc2c1=O
• InChI: InChI=1S/C39H39N7O5/c1-4-51-39(49)26-17-41-28-11-7-21(13-25(28)35(26)47)27-10-8-22-15-31(45(36(22)42-27)18-20-5-6-20)37-43-29-14-24(16-32(50-3)34(29)44(37)2)38(48)46-19-23-9-12-30(46)33(23)40/h7-8,10-11,13-17,20,23,30,33H,4-6,9,12,18-19,40H2,1-3H3,(H,41,47)/t23?,30?,33-/m1/s1
• InChIKey: RVVMVQZEIWHPEH-LLNLAZGKSA-N
• XLogP: 5.26
• TPSA: 150.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.79
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate?

The IUPAC name of ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate (CID 166611687) is ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate?

The canonical SMILES for ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(-c3ccc4cc(-c5nc6cc(C(=O)N7CC8CCC7[C@@H]8N)cc(OC)c6n5C)n(CC5CC5)c4n3)cc2c1=O.

What is the InChIKey of ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate?

The InChIKey is RVVMVQZEIWHPEH-LLNLAZGKSA-N. The full InChI is InChI=1S/C39H39N7O5/c1-4-51-39(49)26-17-41-28-11-7-21(13-25(28)35(26)47)27-10-8-22-15-31(45(36(22)42-27)18-20-5-6-20)37-43-29-14-24(16-32(50-3)34(29)44(37)2)38(48)46-19-23-9-12-30(46)33(23)40/h7-8,10-11,13-17,20,23,30,33H,4-6,9,12,18-19,40H2,1-3H3,(H,41,47)/t23?,30?,33-/m1/s1.

What are the key properties of ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate?

ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 685.79 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[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]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 166611687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).