3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid

C30H20N2O5 — CID 2929628

IUPAC3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C=NN3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)o2)c1
InChIInChI=1S/C30H20N2O5/c33-28-26-24-19-8-1-2-9-20(19)25(22-11-4-3-10-21(22)24)27(26)29(34)32(28)31-15-18-12-13-23(37-18)16-6-5-7-17(14-16)30(35)36/h1-15,24-27H,(H,35,36)
InChIKeyKBCMXYWNHHXGEQ-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.87
Rot. Bonds4

About 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid

3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid (PubChem CID 2929628) has the molecular formula C30H20N2O5 and a molecular weight of 488.50 g/mol. Its IUPAC name is 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid
PubChem CID2929628
Molecular FormulaC30H20N2O5
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C=NN3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)o2)c1
InChIInChI=1S/C30H20N2O5/c33-28-26-24-19-8-1-2-9-20(19)25(22-11-4-3-10-21(22)24)27(26)29(34)32(28)31-15-18-12-13-23(37-18)16-6-5-7-17(14-16)30(35)36/h1-15,24-27H,(H,35,36)
InChIKeyKBCMXYWNHHXGEQ-UHFFFAOYSA-N
XLogP4.87
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 5336536
3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126408962
17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 71945086
2-[5-[(Z)-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoic acid
CID 93478285
17-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 21370547
3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 5339251
3-[5-[(Z)-[(1R,2S,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoate
CID 7452639
3-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoate
CID 11905172
(15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26477901
methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate
CID 124536940
methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 99721412
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126409114

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid (CID 2929628) is 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(C=NN3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)o2)c1.
What is the InChIKey of 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid?
The InChIKey is KBCMXYWNHHXGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O5/c33-28-26-24-19-8-1-2-9-20(19)25(22-11-4-3-10-21(22)24)27(26)29(34)32(28)31-15-18-12-13-23(37-18)16-6-5-7-17(14-16)30(35)36/h1-15,24-27H,(H,35,36).
What are the key properties of 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid?
3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 488.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2929628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).