[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H38N6O4S — CID 166494398

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494398) has the molecular formula C33H38N6O4S and a molecular weight of 614.77 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166494398
• Molecular Formula: C33H38N6O4S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.27
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(N5CC6(CCS6(=O)=O)C5)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H38N6O4S/c1-36-30-24(11-22(13-28(30)43-2)32(40)39-16-21-6-8-25(39)29(21)34)35-31(36)27-12-20-5-7-23(14-26(20)38(27)15-19-3-4-19)37-17-33(18-37)9-10-44(33,41)42/h5,7,11-14,19,21,25,29H,3-4,6,8-10,15-18,34H2,1-2H3/t21?,25?,29-/m1/s1
• InChIKey: UXUIFFMVADUAON-CXBZOWBPSA-N
• XLogP: 3.55
• TPSA: 115.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494398) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(N5CC6(CCS6(=O)=O)C5)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is UXUIFFMVADUAON-CXBZOWBPSA-N. The full InChI is InChI=1S/C33H38N6O4S/c1-36-30-24(11-22(13-28(30)43-2)32(40)39-16-21-6-8-25(39)29(21)34)35-31(36)27-12-20-5-7-23(14-26(20)38(27)15-19-3-4-19)37-17-33(18-37)9-10-44(33,41)42/h5,7,11-14,19,21,25,29H,3-4,6,8-10,15-18,34H2,1-2H3/t21?,25?,29-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 614.77 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).