1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione

C49H43N18O6+ — CID 123738027

IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4cc(-[n+]5cc(OC)c6c(C(=O)C(=O)N7CCN(c8ncnc9ncccc89)CC7)c[nH]c6c5-n5ccnn5)cc5cccnc45)CC3)c12
InChIInChI=1S/C49H42N18O6/c1-28-57-27-67(59-28)46-40-37(35(72-2)24-54-46)32(22-52-40)42(68)48(70)63-16-12-61(13-17-63)34-21-30(20-29-6-4-8-50-39(29)34)65-25-36(73-3)38-33(23-53-41(38)47(65)66-11-10-58-60-66)43(69)49(71)64-18-14-62(15-19-64)45-31-7-5-9-51-44(31)55-26-56-45/h4-11,20-27H,12-19H2,1-3H3,(H,52,54,68)/p+1
InChIKeyZJEPZDXRFSQJLS-UHFFFAOYSA-O
MW980.00 g/mol
LogP2.76
Rot. Bonds11

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 123738027) has the molecular formula C49H43N18O6+ and a molecular weight of 980.00 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione
PubChem CID123738027
Molecular FormulaC49H43N18O6+
Molecular Weight980.00 g/mol
Exact Mass979.36
IUPAC Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4cc(-[n+]5cc(OC)c6c(C(=O)C(=O)N7CCN(c8ncnc9ncccc89)CC7)c[nH]c6c5-n5ccnn5)cc5cccnc45)CC3)c12
InChIInChI=1S/C49H42N18O6/c1-28-57-27-67(59-28)46-40-37(35(72-2)24-54-46)32(22-52-40)42(68)48(70)63-16-12-61(13-17-63)34-21-30(20-29-6-4-8-50-39(29)34)65-25-36(73-3)38-33(23-53-41(38)47(65)66-11-10-58-60-66)43(69)49(71)64-18-14-62(15-19-64)45-31-7-5-9-51-44(31)55-26-56-45/h4-11,20-27H,12-19H2,1-3H3,(H,52,54,68)/p+1
InChIKeyZJEPZDXRFSQJLS-UHFFFAOYSA-O
XLogP2.76
TPSA261.03 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.00
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione with MolForge

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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
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1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-ethyl-1,2,4-triazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione (CID 123738027) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4cc(-[n+]5cc(OC)c6c(C(=O)C(=O)N7CCN(c8ncnc9ncccc89)CC7)c[nH]c6c5-n5ccnn5)cc5cccnc45)CC3)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is ZJEPZDXRFSQJLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H42N18O6/c1-28-57-27-67(59-28)46-40-37(35(72-2)24-54-46)32(22-52-40)42(68)48(70)63-16-12-61(13-17-63)34-21-30(20-29-6-4-8-50-39(29)34)65-25-36(73-3)38-33(23-53-41(38)47(65)66-11-10-58-60-66)43(69)49(71)64-18-14-62(15-19-64)45-31-7-5-9-51-44(31)55-26-56-45/h4-11,20-27H,12-19H2,1-3H3,(H,52,54,68)/p+1.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 980.00 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[6-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]quinolin-8-yl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 123738027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).