2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid

C25H23N11O5 — CID 59511469

About 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid

2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid (PubChem CID 59511469) has the molecular formula C25H23N11O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 59511469
• Molecular Formula: C25H23N11O5
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.19
• IUPAC Name: 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid
• SMILES: COc1cnc(-c2ccn(CC(=O)O)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12
• InChI: InChI=1S/C25H23N11O5/c1-41-17-13-28-21(16-5-7-35(30-16)14-19(37)38)22-20(17)15(12-27-22)23(39)24(40)33-8-10-34(11-9-33)25-29-31-32-36(25)18-4-2-3-6-26-18/h2-7,12-13,27H,8-11,14H2,1H3,(H,37,38)
• InChIKey: YYKNVDGZMOPMNP-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 190.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid (CID 59511469) is 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid is COc1cnc(-c2ccn(CC(=O)O)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12.

What is the InChIKey of 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid?

The InChIKey is YYKNVDGZMOPMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N11O5/c1-41-17-13-28-21(16-5-7-35(30-16)14-19(37)38)22-20(17)15(12-27-22)23(39)24(40)33-8-10-34(11-9-33)25-29-31-32-36(25)18-4-2-3-6-26-18/h2-7,12-13,27H,8-11,14H2,1H3,(H,37,38).

What are the key properties of 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid?

2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid has a molecular weight of 557.53 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 59511469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).