5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

C35H33N5O3 — CID 156828978

About 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 156828978) has the molecular formula C35H33N5O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 156828978
• Molecular Formula: C35H33N5O3
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.26
• IUPAC Name: 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
• SMILES: Cc1c(-c2cc3ccc(-c4ccc5c(c4)CNC5=O)nc3n2CC2CC2)oc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc12
• InChI: InChI=1S/C35H33N5O3/c1-18-25-8-5-22(35(42)40-17-23-7-11-28(40)31(23)36)14-30(25)43-32(18)29-13-21-6-10-27(38-33(21)39(29)16-19-2-3-19)20-4-9-26-24(12-20)15-37-34(26)41/h4-6,8-10,12-14,19,23,28,31H,2-3,7,11,15-17,36H2,1H3,(H,37,41)/t23?,28?,31-/m1/s1
• InChIKey: PDNLGXZOAZNKIK-SGAJGPLNSA-N
• XLogP: 5.64
• TPSA: 106.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (CID 156828978) is 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one.

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

The canonical SMILES for 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is Cc1c(-c2cc3ccc(-c4ccc5c(c4)CNC5=O)nc3n2CC2CC2)oc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc12.

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

The InChIKey is PDNLGXZOAZNKIK-SGAJGPLNSA-N. The full InChI is InChI=1S/C35H33N5O3/c1-18-25-8-5-22(35(42)40-17-23-7-11-28(40)31(23)36)14-30(25)43-32(18)29-13-21-6-10-27(38-33(21)39(29)16-19-2-3-19)20-4-9-26-24(12-20)15-37-34(26)41/h4-6,8-10,12-14,19,23,28,31H,2-3,7,11,15-17,36H2,1H3,(H,37,41)/t23?,28?,31-/m1/s1.

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

5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 571.68 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-benzofuran-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 156828978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).