2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid

C45H38Cl2N8O5 — CID 88977078

IUPAC2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
SMILESC=C(/C=N/C=C\N)CN(Cc1ccccn1)Cc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)c(CN(Cc4ccccn4)Cc4cnccn4)c-3oc12
InChIInChI=1S/C45H38Cl2N8O5/c1-28(20-49-15-12-48)22-54(23-29-8-4-6-13-51-29)26-36-41(56)38(46)18-34-40(32-10-2-3-11-33(32)45(58)59)35-19-39(47)42(57)37(44(35)60-43(34)36)27-55(24-30-9-5-7-14-52-30)25-31-21-50-16-17-53-31/h2-21,56H,1,22-27,48H2,(H,58,59)/b15-12-,49-20+
InChIKeyWUQHHEVSDLEXNQ-GMEPPIMTSA-N
MW841.76 g/mol
LogP8.12
Rot. Bonds16

About 2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid

2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid (PubChem CID 88977078) has the molecular formula C45H38Cl2N8O5 and a molecular weight of 841.76 g/mol. Its IUPAC name is 2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
PubChem CID88977078
Molecular FormulaC45H38Cl2N8O5
Molecular Weight841.76 g/mol
Exact Mass840.23
IUPAC Name2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
SMILESC=C(/C=N/C=C\N)CN(Cc1ccccn1)Cc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)c(CN(Cc4ccccn4)Cc4cnccn4)c-3oc12
InChIInChI=1S/C45H38Cl2N8O5/c1-28(20-49-15-12-48)22-54(23-29-8-4-6-13-51-29)26-36-41(56)38(46)18-34-40(32-10-2-3-11-33(32)45(58)59)35-19-39(47)42(57)37(44(35)60-43(34)36)27-55(24-30-9-5-7-14-52-30)25-31-21-50-16-17-53-31/h2-21,56H,1,22-27,48H2,(H,58,59)/b15-12-,49-20+
InChIKeyWUQHHEVSDLEXNQ-GMEPPIMTSA-N
XLogP8.12
TPSA184.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.76
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid (CID 88977078) is 2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid is C=C(/C=N/C=C\N)CN(Cc1ccccn1)Cc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)c(CN(Cc4ccccn4)Cc4cnccn4)c-3oc12.
What is the InChIKey of 2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
The InChIKey is WUQHHEVSDLEXNQ-GMEPPIMTSA-N. The full InChI is InChI=1S/C45H38Cl2N8O5/c1-28(20-49-15-12-48)22-54(23-29-8-4-6-13-51-29)26-36-41(56)38(46)18-34-40(32-10-2-3-11-33(32)45(58)59)35-19-39(47)42(57)37(44(35)60-43(34)36)27-55(24-30-9-5-7-14-52-30)25-31-21-50-16-17-53-31/h2-21,56H,1,22-27,48H2,(H,58,59)/b15-12-,49-20+.
What are the key properties of 2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid has a molecular weight of 841.76 g/mol, XLogP of 8.12, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[(Z)-2-aminoethenyl]iminomethyl]prop-2-enyl-(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxo-5-[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid is sourced from PubChem (CID 88977078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).