[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone

C30H33N3O2S — CID 156829870

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone (PubChem CID 156829870) has the molecular formula C30H33N3O2S and a molecular weight of 499.68 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone
• PubChem CID: 156829870
• Molecular Formula: C30H33N3O2S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.23
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2sc(-c3cc4ccc(C)cc4n3CC3CC3)c(C)c12
• InChI: InChI=1S/C30H33N3O2S/c1-16-4-7-19-11-24(32(23(19)10-16)14-18-5-6-18)29-17(2)27-25(35-3)12-21(13-26(27)36-29)30(34)33-15-20-8-9-22(33)28(20)31/h4,7,10-13,18,20,22,28H,5-6,8-9,14-15,31H2,1-3H3/t20?,22?,28-/m1/s1
• InChIKey: LUTCYBOUQVTJML-BLHVWRTFSA-N
• XLogP: 6.12
• TPSA: 60.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone (CID 156829870) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2sc(-c3cc4ccc(C)cc4n3CC3CC3)c(C)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

The InChIKey is LUTCYBOUQVTJML-BLHVWRTFSA-N. The full InChI is InChI=1S/C30H33N3O2S/c1-16-4-7-19-11-24(32(23(19)10-16)14-18-5-6-18)29-17(2)27-25(35-3)12-21(13-26(27)36-29)30(34)33-15-20-8-9-22(33)28(20)31/h4,7,10-13,18,20,22,28H,5-6,8-9,14-15,31H2,1-3H3/t20?,22?,28-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone has a molecular weight of 499.68 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone is sourced from PubChem (CID 156829870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).