N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide

C30H37N7O3 — CID 177126454

About N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide

N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide (PubChem CID 177126454) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide
• PubChem CID: 177126454
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide
• SMILES: COc1cc(C(=O)N2CCCC(N)C2)cc2nc(-c3cc4cccc5c4n3CCN5CCCNC(C)=O)n(C)c12
• InChI: InChI=1S/C30H37N7O3/c1-19(38)32-10-6-12-35-13-14-37-25(16-20-7-4-9-24(35)27(20)37)29-33-23-15-21(17-26(40-3)28(23)34(29)2)30(39)36-11-5-8-22(31)18-36/h4,7,9,15-17,22H,5-6,8,10-14,18,31H2,1-3H3,(H,32,38)
• InChIKey: JMEHCEQYIKHWNV-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 110.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide?

The IUPAC name of N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide (CID 177126454) is N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide.

What is the SMILES notation for N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide?

The canonical SMILES for N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide is COc1cc(C(=O)N2CCCC(N)C2)cc2nc(-c3cc4cccc5c4n3CCN5CCCNC(C)=O)n(C)c12.

What is the InChIKey of N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide?

The InChIKey is JMEHCEQYIKHWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-19(38)32-10-6-12-35-13-14-37-25(16-20-7-4-9-24(35)27(20)37)29-33-23-15-21(17-26(40-3)28(23)34(29)2)30(39)36-11-5-8-22(31)18-36/h4,7,9,15-17,22H,5-6,8,10-14,18,31H2,1-3H3,(H,32,38).

What are the key properties of N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide?

N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide has a molecular weight of 543.67 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-(3-aminopiperidine-1-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl]propyl]acetamide is sourced from PubChem (CID 177126454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).