3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

C33H40N13O4+ — CID 163505926

About 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide (PubChem CID 163505926) has the molecular formula C33H40N13O4+ and a molecular weight of 682.77 g/mol. Its IUPAC name is 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 163505926
• Molecular Formula: C33H40N13O4+
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.33
• IUPAC Name: 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• SMILES: COc1cnc(-c2cc(C(=O)NCCCN3CCN(C)CC3)[nH]n2)c2c1C(C(=O)C(=O)N1CCN(c3nnnn3-c3ccccc3)CC1)=C[NH2+]2
• InChI: InChI=1S/C33H39N13O4/c1-42-11-13-43(14-12-42)10-6-9-34-31(48)25-19-24(37-38-25)28-29-27(26(50-2)21-36-28)23(20-35-29)30(47)32(49)44-15-17-45(18-16-44)33-39-40-41-46(33)22-7-4-3-5-8-22/h3-5,7-8,19-21,35H,6,9-18H2,1-2H3,(H,34,48)(H,37,38)/p+1
• InChIKey: CYOHIJLKDYUYNI-UHFFFAOYSA-O
• XLogP: -0.71
• TPSA: 187.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide (CID 163505926) is 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide is COc1cnc(-c2cc(C(=O)NCCCN3CCN(C)CC3)[nH]n2)c2c1C(C(=O)C(=O)N1CCN(c3nnnn3-c3ccccc3)CC1)=C[NH2+]2.

What is the InChIKey of 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?

The InChIKey is CYOHIJLKDYUYNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H39N13O4/c1-42-11-13-43(14-12-42)10-6-9-34-31(48)25-19-24(37-38-25)28-29-27(26(50-2)21-36-28)23(20-35-29)30(47)32(49)44-15-17-45(18-16-44)33-39-40-41-46(33)22-7-4-3-5-8-22/h3-5,7-8,19-21,35H,6,9-18H2,1-2H3,(H,34,48)(H,37,38)/p+1.

What are the key properties of 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?

3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide has a molecular weight of 682.77 g/mol, XLogP of -0.71, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-1-ium-7-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 163505926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).