[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C31H38N6O2S — CID 164700733

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 164700733) has the molecular formula C31H38N6O2S and a molecular weight of 558.75 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 164700733
• Molecular Formula: C31H38N6O2S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.28
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(C5CCNCC5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C31H38N6O2S/c1-35-29-22(11-20(12-25(29)39-2)31(38)37-15-19-5-6-23(37)27(19)32)34-30(35)24-13-26-28(36(24)14-17-3-4-17)21(16-40-26)18-7-9-33-10-8-18/h11-13,16-19,23,27,33H,3-10,14-15,32H2,1-2H3/t19-,23-,27-/m1/s1
• InChIKey: HJVYIMFLDZZYRV-AUZMWRNASA-N
• XLogP: 4.70
• TPSA: 90.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 164700733) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(C5CCNCC5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is HJVYIMFLDZZYRV-AUZMWRNASA-N. The full InChI is InChI=1S/C31H38N6O2S/c1-35-29-22(11-20(12-25(29)39-2)31(38)37-15-19-5-6-23(37)27(19)32)34-30(35)24-13-26-28(36(24)14-17-3-4-17)21(16-40-26)18-7-9-33-10-8-18/h11-13,16-19,23,27,33H,3-10,14-15,32H2,1-2H3/t19-,23-,27-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 558.75 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 164700733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).