bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol

C51H70Cl2N12O7 — CID 18637938

About bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol

bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol (PubChem CID 18637938) has the molecular formula C51H70Cl2N12O7 and a molecular weight of 1034.10 g/mol. Its IUPAC name is bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol.

Molecular Properties

• Compound Name: bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol
• PubChem CID: 18637938
• Molecular Formula: C51H70Cl2N12O7
• Molecular Weight: 1034.10 g/mol
• Exact Mass: 1032.49
• IUPAC Name: bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol
• SMILES: CC(C)O.COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCNc2nc3ccccc3[nH]2)C[C@@H]1OC.COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCNc2nc3ccccc3[nH]2)C[C@@H]1OC
• InChI: InChI=1S/2C24H31ClN6O3.C3H8O/c2*1-33-21-13-17(26)16(25)12-15(21)23(32)28-20-8-11-31(14-22(20)34-2)10-5-9-27-24-29-18-6-3-4-7-19(18)30-24;1-3(2)4/h2*3-4,6-7,12-13,20,22H,5,8-11,14,26H2,1-2H3,(H,28,32)(H2,27,29,30);3-4H,1-2H3/t2*20-,22+;/m11./s1
• InChIKey: KFLXKARPJRJJMU-YTIQLETHSA-N
• XLogP: 6.64
• TPSA: 255.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1034.10
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol?

The IUPAC name of bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol (CID 18637938) is bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol.

What is the SMILES notation for bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol?

The canonical SMILES for bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol is CC(C)O.COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCNc2nc3ccccc3[nH]2)C[C@@H]1OC.COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCNc2nc3ccccc3[nH]2)C[C@@H]1OC.

What is the InChIKey of bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol?

The InChIKey is KFLXKARPJRJJMU-YTIQLETHSA-N. The full InChI is InChI=1S/2C24H31ClN6O3.C3H8O/c2*1-33-21-13-17(26)16(25)12-15(21)23(32)28-20-8-11-31(14-22(20)34-2)10-5-9-27-24-29-18-6-3-4-7-19(18)30-24;1-3(2)4/h2*3-4,6-7,12-13,20,22H,5,8-11,14,26H2,1-2H3,(H,28,32)(H2,27,29,30);3-4H,1-2H3/t2*20-,22+;/m11./s1.

What are the key properties of bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol?

bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol has a molecular weight of 1034.10 g/mol, XLogP of 6.64, 18 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol is sourced from PubChem (CID 18637938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).