4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C50H54N7O12S+ — CID 169146881

IUPAC4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3C3=C([NH2+]NN3CCOCCOCCOCCNC(=O)c3ccc(-c4cc(=O)c5ccc(O)c(O)c5o4)cc3)c3ccccc32)C1=O
InChIInChI=1S/C50H53N7O12S/c1-70-41-29-44(62)55(50(41)65)20-17-42(60)51-18-16-43(61)56-30-33-6-2-3-7-34(33)46-45(35-8-4-5-9-37(35)56)53-54-57(46)21-23-67-25-27-68-26-24-66-22-19-52-49(64)32-12-10-31(11-13-32)40-28-39(59)36-14-15-38(58)47(63)48(36)69-40/h2-15,28,41,53-54,58,63H,16-27,29-30H2,1H3,(H,51,60)(H,52,64)/p+1
InChIKeyWDXNNFSECKULLE-UHFFFAOYSA-O
MW977.09 g/mol
LogP2.71
Rot. Bonds21

About 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 169146881) has the molecular formula C50H54N7O12S+ and a molecular weight of 977.09 g/mol. Its IUPAC name is 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID169146881
Molecular FormulaC50H54N7O12S+
Molecular Weight977.09 g/mol
Exact Mass976.35
IUPAC Name4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3C3=C([NH2+]NN3CCOCCOCCOCCNC(=O)c3ccc(-c4cc(=O)c5ccc(O)c(O)c5o4)cc3)c3ccccc32)C1=O
InChIInChI=1S/C50H53N7O12S/c1-70-41-29-44(62)55(50(41)65)20-17-42(60)51-18-16-43(61)56-30-33-6-2-3-7-34(33)46-45(35-8-4-5-9-37(35)56)53-54-57(46)21-23-67-25-27-68-26-24-66-22-19-52-49(64)32-12-10-31(11-13-32)40-28-39(59)36-14-15-38(58)47(63)48(36)69-40/h2-15,28,41,53-54,58,63H,16-27,29-30H2,1H3,(H,51,60)(H,52,64)/p+1
InChIKeyWDXNNFSECKULLE-UHFFFAOYSA-O
XLogP2.71
TPSA246.13 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.09
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 169146881) is 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide is CSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3C3=C([NH2+]NN3CCOCCOCCOCCNC(=O)c3ccc(-c4cc(=O)c5ccc(O)c(O)c5o4)cc3)c3ccccc32)C1=O.
What is the InChIKey of 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is WDXNNFSECKULLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H53N7O12S/c1-70-41-29-44(62)55(50(41)65)20-17-42(60)51-18-16-43(61)56-30-33-6-2-3-7-34(33)46-45(35-8-4-5-9-37(35)56)53-54-57(46)21-23-67-25-27-68-26-24-66-22-19-52-49(64)32-12-10-31(11-13-32)40-28-39(59)36-14-15-38(58)47(63)48(36)69-40/h2-15,28,41,53-54,58,63H,16-27,29-30H2,1H3,(H,51,60)(H,52,64)/p+1.
What are the key properties of 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 977.09 g/mol, XLogP of 2.71, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 169146881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).