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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[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
SMILESCc1c(-c2cc3ccc(-c4ccc5c(c4)CNC5=O)nc3n2CC2CC2)oc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc12
InChIInChI=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
InChIKeyPDNLGXZOAZNKIK-SGAJGPLNSA-N
MW571.68 g/mol
LogP5.64
Rot. Bonds5
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).
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Sources
- PubChem CID 156828978 — identifiers, structure, computed properties (public domain)
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