[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone

C31H36N4O4 — CID 156828838

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone (PubChem CID 156828838) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone
• PubChem CID: 156828838
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2oc(-c3cc4ccc(C(C)(C)O)nc4n3CC3CC3)c(C)c12
• InChI: InChI=1S/C31H36N4O4/c1-16-26-23(38-4)12-20(30(36)35-15-19-7-9-21(35)27(19)32)13-24(26)39-28(16)22-11-18-8-10-25(31(2,3)37)33-29(18)34(22)14-17-5-6-17/h8,10-13,17,19,21,27,37H,5-7,9,14-15,32H2,1-4H3/t19?,21?,27-/m1/s1
• InChIKey: HMNKHISRBBCLDY-IOAASBHNSA-N
• XLogP: 4.97
• TPSA: 106.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone (CID 156828838) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2oc(-c3cc4ccc(C(C)(C)O)nc4n3CC3CC3)c(C)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone?

The InChIKey is HMNKHISRBBCLDY-IOAASBHNSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-16-26-23(38-4)12-20(30(36)35-15-19-7-9-21(35)27(19)32)13-24(26)39-28(16)22-11-18-8-10-25(31(2,3)37)33-29(18)34(22)14-17-5-6-17/h8,10-13,17,19,21,27,37H,5-7,9,14-15,32H2,1-4H3/t19?,21?,27-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone has a molecular weight of 528.65 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone is sourced from PubChem (CID 156828838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).