2-[3-[4-methoxy-1-(2-oxoethyl)-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

C27H25N11O6 — CID 59740839

IUPAC2-[3-[4-methoxy-1-(2-oxoethyl)-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
SMILESCOc1cnc(-c2ccn(CC(=O)O)n2)c2c1c(C(=O)C(=O)N1CCN(c3nnnn3-c3ccccn3)CC1)cn2CC=O
InChIInChI=1S/C27H25N11O6/c1-44-19-14-29-23(18-5-7-37(31-18)16-21(40)41)24-22(19)17(15-36(24)12-13-39)25(42)26(43)34-8-10-35(11-9-34)27-30-32-33-38(27)20-4-2-3-6-28-20/h2-7,13-15H,8-12,16H2,1H3,(H,40,41)
InChIKeyXJRYMUWYNNKZQD-UHFFFAOYSA-N
MW599.57 g/mol
LogP0.09
Rot. Bonds10

About 2-[3-[4-methoxy-1-(2-oxoethyl)-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-[4-methoxy-1-(2-oxoethyl)-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 59740839) has the molecular formula C27H25N11O6 and a molecular weight of 599.57 g/mol. Its IUPAC name is 2-[3-[4-methoxy-1-(2-oxoethyl)-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 Name2-[3-[4-methoxy-1-(2-oxoethyl)-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 CID59740839
Molecular FormulaC27H25N11O6
Molecular Weight599.57 g/mol
Exact Mass599.20
IUPAC Name2-[3-[4-methoxy-1-(2-oxoethyl)-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
SMILESCOc1cnc(-c2ccn(CC(=O)O)n2)c2c1c(C(=O)C(=O)N1CCN(c3nnnn3-c3ccccn3)CC1)cn2CC=O
InChIInChI=1S/C27H25N11O6/c1-44-19-14-29-23(18-5-7-37(31-18)16-21(40)41)24-22(19)17(15-36(24)12-13-39)25(42)26(43)34-8-10-35(11-9-34)27-30-32-33-38(27)20-4-2-3-6-28-20/h2-7,13-15H,8-12,16H2,1H3,(H,40,41)
InChIKeyXJRYMUWYNNKZQD-UHFFFAOYSA-N
XLogP0.09
TPSA196.35 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.57
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methoxy-1-(2-oxoethyl)-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-[4-methoxy-1-(2-oxoethyl)-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 59740839) is 2-[3-[4-methoxy-1-(2-oxoethyl)-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-[4-methoxy-1-(2-oxoethyl)-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-[4-methoxy-1-(2-oxoethyl)-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.
What is the InChIKey of 2-[3-[4-methoxy-1-(2-oxoethyl)-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 XJRYMUWYNNKZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N11O6/c1-44-19-14-29-23(18-5-7-37(31-18)16-21(40)41)24-22(19)17(15-36(24)12-13-39)25(42)26(43)34-8-10-35(11-9-34)27-30-32-33-38(27)20-4-2-3-6-28-20/h2-7,13-15H,8-12,16H2,1H3,(H,40,41).
What are the key properties of 2-[3-[4-methoxy-1-(2-oxoethyl)-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-[4-methoxy-1-(2-oxoethyl)-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 599.57 g/mol, XLogP of 0.09, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methoxy-1-(2-oxoethyl)-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 59740839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).