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

C30H36N6O2S — CID 153402119

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[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-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 153402119) has the molecular formula C30H36N6O2S and a molecular weight of 544.73 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[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-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 153402119
• Molecular Formula: C30H36N6O2S
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.26
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[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(CC5CNC5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C30H36N6O2S/c1-34-28-21(8-19(9-24(28)38-2)30(37)36-14-18-5-6-22(36)26(18)31)33-29(34)23-10-25-27(35(23)13-16-3-4-16)20(15-39-25)7-17-11-32-12-17/h8-10,15-18,22,26,32H,3-7,11-14,31H2,1-2H3/t18-,22-,26-/m1/s1
• InChIKey: WUMXZMJDSNUNQV-NDKUEENFSA-N
• XLogP: 4.00
• TPSA: 90.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	4.00
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-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[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-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 153402119) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[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-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[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-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[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(CC5CNC5)c4n3CC3CC3)n(C)c12.

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

The InChIKey is WUMXZMJDSNUNQV-NDKUEENFSA-N. The full InChI is InChI=1S/C30H36N6O2S/c1-34-28-21(8-19(9-24(28)38-2)30(37)36-14-18-5-6-22(36)26(18)31)33-29(34)23-10-25-27(35(23)13-16-3-4-16)20(15-39-25)7-17-11-32-12-17/h8-10,15-18,22,26,32H,3-7,11-14,31H2,1-2H3/t18-,22-,26-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[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-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 544.73 g/mol, XLogP of 4.00, 7 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-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 153402119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).