2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate

C27H26N10O6 — CID 59511484

About 2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate

2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate (PubChem CID 59511484) has the molecular formula C27H26N10O6 and a molecular weight of 586.57 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
• PubChem CID: 59511484
• Molecular Formula: C27H26N10O6
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.20
• IUPAC Name: 2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
• SMILES: COc1cnc(-c2cc(C(=O)OCCO)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12
• InChI: InChI=1S/C27H26N10O6/c1-42-20-15-29-22(18-13-19(31-30-18)26(41)43-12-11-38)23-21(20)17(14-28-23)24(39)25(40)35-7-9-36(10-8-35)27-32-33-34-37(27)16-5-3-2-4-6-16/h2-6,13-15,28,38H,7-12H2,1H3,(H,30,31)
• InChIKey: SMTDJKXAATUFHW-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 197.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
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-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?

The IUPAC name of 2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate (CID 59511484) is 2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate.

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

The canonical SMILES for 2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate is COc1cnc(-c2cc(C(=O)OCCO)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12.

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

The InChIKey is SMTDJKXAATUFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N10O6/c1-42-20-15-29-22(18-13-19(31-30-18)26(41)43-12-11-38)23-21(20)17(14-28-23)24(39)25(40)35-7-9-36(10-8-35)27-32-33-34-37(27)16-5-3-2-4-6-16/h2-6,13-15,28,38H,7-12H2,1H3,(H,30,31).

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

2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 586.57 g/mol, XLogP of 0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 59511484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).