[(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone

C36H35N3O3S — CID 156828881

About [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone

[(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone (PubChem CID 156828881) has the molecular formula C36H35N3O3S and a molecular weight of 589.76 g/mol. Its IUPAC name is [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone.

Molecular Properties

• Compound Name: [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone
• PubChem CID: 156828881
• Molecular Formula: C36H35N3O3S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.24
• IUPAC Name: [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone
• SMILES: COc1cc(-c2ccc3cc(-c4sc5cc(C(=O)N6CC7CC8CC6[C@H]87)cc(OC)c5c4C)n(CC4CC4)c3c2)ccn1
• InChI: InChI=1S/C36H35N3O3S/c1-19-33-30(41-2)14-25(36(40)39-18-26-10-24-13-28(39)34(24)26)15-31(33)43-35(19)29-12-23-7-6-21(22-8-9-37-32(16-22)42-3)11-27(23)38(29)17-20-4-5-20/h6-9,11-12,14-16,20,24,26,28,34H,4-5,10,13,17-18H2,1-3H3/t24?,26?,28?,34-/m1/s1
• InChIKey: HVDDIRPOQKYZKB-BJFKLYQBSA-N
• XLogP: 7.80
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

The IUPAC name of [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone (CID 156828881) is [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone.

What is the SMILES notation for [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

The canonical SMILES for [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone is COc1cc(-c2ccc3cc(-c4sc5cc(C(=O)N6CC7CC8CC6[C@H]87)cc(OC)c5c4C)n(CC4CC4)c3c2)ccn1.

What is the InChIKey of [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

The InChIKey is HVDDIRPOQKYZKB-BJFKLYQBSA-N. The full InChI is InChI=1S/C36H35N3O3S/c1-19-33-30(41-2)14-25(36(40)39-18-26-10-24-13-28(39)34(24)26)15-31(33)43-35(19)29-12-23-7-6-21(22-8-9-37-32(16-22)42-3)11-27(23)38(29)17-20-4-5-20/h6-9,11-12,14-16,20,24,26,28,34H,4-5,10,13,17-18H2,1-3H3/t24?,26?,28?,34-/m1/s1.

What are the key properties of [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

[(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone has a molecular weight of 589.76 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone is sourced from PubChem (CID 156828881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).