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-[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

C52H48N22O12 — CID 158599221

IUPAC2-[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-[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
SMILESCOc1cnc(-c2ccn(CC(=O)O)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12.COc1cnc(-c2ccn(CC(=O)O)n2)c2c1c(C(=O)C(=O)N1CCN(c3nnnn3-c3ccccn3)CC1)cn2CC(=O)O
InChIInChI=1S/C27H25N11O7.C25H23N11O5/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;1-41-17-13-28-21(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/h2-7,12-13H,8-11,14-15H2,1H3,(H,39,40)(H,41,42);2-7,12-13,27H,8-11,14H2,1H3,(H,37,38)
InChIKeyHVKNSOORQMBIDT-UHFFFAOYSA-N
MW1173.10 g/mol
LogP0.40
Rot. Bonds18

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-[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-[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-[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 158599221) has the molecular formula C52H48N22O12 and a molecular weight of 1173.10 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;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 Name2-[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-[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 CID158599221
Molecular FormulaC52H48N22O12
Molecular Weight1173.10 g/mol
Exact Mass1172.38
IUPAC Name2-[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-[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
SMILESCOc1cnc(-c2ccn(CC(=O)O)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12.COc1cnc(-c2ccn(CC(=O)O)n2)c2c1c(C(=O)C(=O)N1CCN(c3nnnn3-c3ccccn3)CC1)cn2CC(=O)O
InChIInChI=1S/C27H25N11O7.C25H23N11O5/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;1-41-17-13-28-21(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/h2-7,12-13H,8-11,14-15H2,1H3,(H,39,40)(H,41,42);2-7,12-13,27H,8-11,14H2,1H3,(H,37,38)
InChIKeyHVKNSOORQMBIDT-UHFFFAOYSA-N
XLogP0.40
TPSA406.72 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.10
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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-[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 with MolForge

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Related Compounds

Temsavir
CID 11317439
1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]ethane-1,2-dione
CID 10435552
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958720
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958771
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958772
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(4-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958773
1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 15958805
1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-pyrazole-3-carboxamide
CID 15958811
1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958846
1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958855
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-[3-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958865
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958869

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;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-[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-[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 158599221) 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;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-[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-[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-[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-[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.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;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 HVKNSOORQMBIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N11O7.C25H23N11O5/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;1-41-17-13-28-21(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/h2-7,12-13H,8-11,14-15H2,1H3,(H,39,40)(H,41,42);2-7,12-13,27H,8-11,14H2,1H3,(H,37,38).
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-[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-[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-[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 1173.10 g/mol, XLogP of 0.40, 18 rotatable bonds, 4 hydrogen bond donors, and 28 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;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 158599221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).