5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

C₃₆H₃₅N₅O₃S — CID 156829816

About 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methoxy-3-methyl-1-benzothiophen-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]-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 156829816) has the molecular formula C₃₆H₃₅N₅O₃S and a molecular weight of 617.78 g/mol. Its IUPAC name is 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methoxy-3-methyl-1-benzothiophen-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]-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 156829816
• Molecular Formula: C₃₆H₃₅N₅O₃S
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.25
• IUPAC Name: 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2sc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)nc4n3CC3CC3)c(C)c12
• InChI: InChI=1S/C36H35N5O3S/c1-18-31-29(44-2)13-23(36(43)41-17-22-7-10-27(41)32(22)37)14-30(31)45-33(18)28-12-21-6-9-26(39-34(21)40(28)16-19-3-4-19)20-5-8-25-24(11-20)15-38-35(25)42/h5-6,8-9,11-14,19,22,27,32H,3-4,7,10,15-17,37H2,1-2H3,(H,38,42)/t22?,27?,32-/m1/s1
• InChIKey: NOTKZBFUCKDKMK-FKGNFIDKSA-N
• XLogP: 6.12
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methoxy-3-methyl-1-benzothiophen-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]-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (CID 156829816) is 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methoxy-3-methyl-1-benzothiophen-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]-4-methoxy-3-methyl-1-benzothiophen-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]-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2sc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)nc4n3CC3CC3)c(C)c12.

What is the InChIKey of 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is NOTKZBFUCKDKMK-FKGNFIDKSA-N. The full InChI is InChI=1S/C36H35N5O3S/c1-18-31-29(44-2)13-23(36(43)41-17-22-7-10-27(41)32(22)37)14-30(31)45-33(18)28-12-21-6-9-26(39-34(21)40(28)16-19-3-4-19)20-5-8-25-24(11-20)15-38-35(25)42/h5-6,8-9,11-14,19,22,27,32H,3-4,7,10,15-17,37H2,1-2H3,(H,38,42)/t22?,27?,32-/m1/s1.

What are the key properties of 5-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methoxy-3-methyl-1-benzothiophen-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]-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 617.78 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 156829816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156829816 — identifiers, structure, computed properties (public domain)

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