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[(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(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
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2sc(-c3cc4ccc(C)cc4n3CC3CC3)c(C)c12
InChIInChI=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
InChIKeyLUTCYBOUQVTJML-BLHVWRTFSA-N
MW499.68 g/mol
LogP6.12
Rot. Bonds5

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 CID156829870
Molecular FormulaC30H33N3O2S
Molecular Weight499.68 g/mol
Exact Mass499.23
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
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2sc(-c3cc4ccc(C)cc4n3CC3CC3)c(C)c12
InChIInChI=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
InChIKeyLUTCYBOUQVTJML-BLHVWRTFSA-N
XLogP6.12
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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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).

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