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

C27H25N11O7 — CID 59511480

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

2-[3-[1-(carboxymethyl)-4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid (PubChem CID 59511480) has the molecular formula C27H25N11O7 and a molecular weight of 615.57 g/mol. Its IUPAC name is 2-[3-[1-(carboxymethyl)-4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-(carboxymethyl)-4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 59511480
• Molecular Formula: C27H25N11O7
• Molecular Weight: 615.57 g/mol
• Exact Mass: 615.19
• IUPAC Name: 2-[3-[1-(carboxymethyl)-4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid
• SMILES: COc1cnc(-c2ccn(CC(=O)O)n2)c2c1c(C(=O)C(=O)N1CCN(c3nnnn3-c3ccccn3)CC1)cn2CC(=O)O
• InChI: InChI=1S/C27H25N11O7/c1-45-18-12-29-23(17-5-7-37(31-17)15-21(41)42)24-22(18)16(13-36(24)14-20(39)40)25(43)26(44)34-8-10-35(11-9-34)27-30-32-33-38(27)19-4-2-3-6-28-19/h2-7,12-13H,8-11,14-15H2,1H3,(H,39,40)(H,41,42)
• InChIKey: VRKDTWNBIRJXQW-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 216.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[1-(carboxymethyl)-4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid (CID 59511480) is 2-[3-[1-(carboxymethyl)-4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid.

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

The canonical SMILES for 2-[3-[1-(carboxymethyl)-4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid is COc1cnc(-c2ccn(CC(=O)O)n2)c2c1c(C(=O)C(=O)N1CCN(c3nnnn3-c3ccccn3)CC1)cn2CC(=O)O.

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

The InChIKey is VRKDTWNBIRJXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N11O7/c1-45-18-12-29-23(17-5-7-37(31-17)15-21(41)42)24-22(18)16(13-36(24)14-20(39)40)25(43)26(44)34-8-10-35(11-9-34)27-30-32-33-38(27)19-4-2-3-6-28-19/h2-7,12-13H,8-11,14-15H2,1H3,(H,39,40)(H,41,42).

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

2-[3-[1-(carboxymethyl)-4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid has a molecular weight of 615.57 g/mol, XLogP of -0.02, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(carboxymethyl)-4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]pyrrolo[2,3-c]pyridin-7-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 59511480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).