tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid

C40H50N4O5S — CID 166709550

About tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid

tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid (PubChem CID 166709550) has the molecular formula C40H50N4O5S and a molecular weight of 698.93 g/mol. Its IUPAC name is tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
• PubChem CID: 166709550
• Molecular Formula: C40H50N4O5S
• Molecular Weight: 698.93 g/mol
• Exact Mass: 698.35
• IUPAC Name: tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N(C(=O)O)C(C)(C)C)cc2sc(-c3cc4ccc(N5CCC(OC)CC5)cc4n3CC3CC3)c(C)c12
• InChI: InChI=1S/C40H50N4O5S/c1-23-35-33(49-6)18-27(38(45)43-22-26-10-12-30(43)36(26)44(39(46)47)40(2,3)4)19-34(35)50-37(23)32-17-25-9-11-28(41-15-13-29(48-5)14-16-41)20-31(25)42(32)21-24-7-8-24/h9,11,17-20,24,26,29-30,36H,7-8,10,12-16,21-22H2,1-6H3,(H,46,47)/t26?,30?,36-/m1/s1
• InChIKey: UHEBIGMEZHBRJL-FGFLPSNMSA-N
• XLogP: 8.25
• TPSA: 87.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The IUPAC name of tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid (CID 166709550) is tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid is COc1cc(C(=O)N2CC3CCC2[C@@H]3N(C(=O)O)C(C)(C)C)cc2sc(-c3cc4ccc(N5CCC(OC)CC5)cc4n3CC3CC3)c(C)c12.

What is the InChIKey of tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The InChIKey is UHEBIGMEZHBRJL-FGFLPSNMSA-N. The full InChI is InChI=1S/C40H50N4O5S/c1-23-35-33(49-6)18-27(38(45)43-22-26-10-12-30(43)36(26)44(39(46)47)40(2,3)4)19-34(35)50-37(23)32-17-25-9-11-28(41-15-13-29(48-5)14-16-41)20-31(25)42(32)21-24-7-8-24/h9,11,17-20,24,26,29-30,36H,7-8,10,12-16,21-22H2,1-6H3,(H,46,47)/t26?,30?,36-/m1/s1.

What are the key properties of tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid has a molecular weight of 698.93 g/mol, XLogP of 8.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid is sourced from PubChem (CID 166709550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).