bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C47H54N12O3 — CID 156761662

About bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone

bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 156761662) has the molecular formula C47H54N12O3 and a molecular weight of 835.03 g/mol. Its IUPAC name is bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 156761662
• Molecular Formula: C47H54N12O3
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.44
• IUPAC Name: bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: CCn1c(-c2nc3c(N4CCC[C@@H](N)C4)c(C(=O)c4cc(OC)c5c(nc(-c6cc7ncccc7n6CC)n5C)c4N4CCC[C@@H](N)C4)cc(OC)c3n2C)cc2ncccc21
• InChI: InChI=1S/C47H54N12O3/c1-7-58-33-15-9-17-50-31(33)23-35(58)46-52-39-41(56-19-11-13-27(48)25-56)29(21-37(61-5)43(39)54(46)3)45(60)30-22-38(62-6)44-40(42(30)57-20-12-14-28(49)26-57)53-47(55(44)4)36-24-32-34(59(36)8-2)16-10-18-51-32/h9-10,15-18,21-24,27-28H,7-8,11-14,19-20,25-26,48-49H2,1-6H3/t27-,28-/m1/s1
• InChIKey: CHYWJLKBHORKPC-VSGBNLITSA-N
• XLogP: 6.64
• TPSA: 165.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 156761662) is bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone is CCn1c(-c2nc3c(N4CCC[C@@H](N)C4)c(C(=O)c4cc(OC)c5c(nc(-c6cc7ncccc7n6CC)n5C)c4N4CCC[C@@H](N)C4)cc(OC)c3n2C)cc2ncccc21.

What is the InChIKey of bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is CHYWJLKBHORKPC-VSGBNLITSA-N. The full InChI is InChI=1S/C47H54N12O3/c1-7-58-33-15-9-17-50-31(33)23-35(58)46-52-39-41(56-19-11-13-27(48)25-56)29(21-37(61-5)43(39)54(46)3)45(60)30-22-38(62-6)44-40(42(30)57-20-12-14-28(49)26-57)53-47(55(44)4)36-24-32-34(59(36)8-2)16-10-18-51-32/h9-10,15-18,21-24,27-28H,7-8,11-14,19-20,25-26,48-49H2,1-6H3/t27-,28-/m1/s1.

What are the key properties of bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 835.03 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[(3R)-3-aminopiperidin-1-yl]-2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 156761662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).