[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

C51H58N12O4 — CID 129230164

About [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129230164) has the molecular formula C51H58N12O4 and a molecular weight of 903.10 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 129230164
• Molecular Formula: C51H58N12O4
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.47
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
• SMILES: CCCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5Nc4cnc5c(c4)cc(-c4nc6cc(C(=O)N7CCC[C@@H](N)C7)cc(OC)c6n4C)n5CCC)cc(OC)c3n2C)cc2cccnc21
• InChI: InChI=1S/C51H58N12O4/c1-7-16-61-39(22-29-11-9-15-53-46(29)61)48-57-37-21-33(25-42(67-6)45(37)58(48)3)51(65)63-27-30-13-14-38(63)43(30)55-35-19-31-23-40(62(17-8-2)47(31)54-26-35)49-56-36-20-32(24-41(66-5)44(36)59(49)4)50(64)60-18-10-12-34(52)28-60/h9,11,15,19-26,30,34,38,43,55H,7-8,10,12-14,16-18,27-28,52H2,1-6H3/t30-,34-,38-,43-/m1/s1
• InChIKey: AASWFZKEHDPQLA-OUDFCPRQSA-N
• XLogP: 7.61
• TPSA: 168.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.10
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (CID 129230164) is [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is CCCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5Nc4cnc5c(c4)cc(-c4nc6cc(C(=O)N7CCC[C@@H](N)C7)cc(OC)c6n4C)n5CCC)cc(OC)c3n2C)cc2cccnc21.

What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is AASWFZKEHDPQLA-OUDFCPRQSA-N. The full InChI is InChI=1S/C51H58N12O4/c1-7-16-61-39(22-29-11-9-15-53-46(29)61)48-57-37-21-33(25-42(67-6)45(37)58(48)3)51(65)63-27-30-13-14-38(63)43(30)55-35-19-31-23-40(62(17-8-2)47(31)54-26-35)49-56-36-20-32(24-41(66-5)44(36)59(49)4)50(64)60-18-10-12-34(52)28-60/h9,11,15,19-26,30,34,38,43,55H,7-8,10,12-14,16-18,27-28,52H2,1-6H3/t30-,34-,38-,43-/m1/s1.

What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 903.10 g/mol, XLogP of 7.61, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[5-[[(1R,4R,7R)-2-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-propylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129230164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).