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

C30H20N2O5 — CID 93478285

IUPAC2-[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
SMILESO=C(O)c1ccccc1-c1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1
InChIInChI=1S/C30H20N2O5/c33-28-26-24-18-8-2-3-9-19(18)25(21-11-5-4-10-20(21)24)27(26)29(34)32(28)31-15-16-13-14-23(37-16)17-7-1-6-12-22(17)30(35)36/h1-15,24-27H,(H,35,36)/b31-15-/t24?,25?,26-,27-/m1/s1
InChIKeyFWOIPKUCTQRGMT-JMUOHDOVSA-N
MW488.50 g/mol
LogP4.87
Rot. Bonds4

About 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

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 (PubChem CID 93478285) has the molecular formula C30H20N2O5 and a molecular weight of 488.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID93478285
Molecular FormulaC30H20N2O5
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name2-[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
SMILESO=C(O)c1ccccc1-c1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1
InChIInChI=1S/C30H20N2O5/c33-28-26-24-18-8-2-3-9-19(18)25(21-11-5-4-10-20(21)24)27(26)29(34)32(28)31-15-16-13-14-23(37-16)17-7-1-6-12-22(17)30(35)36/h1-15,24-27H,(H,35,36)/b31-15-/t24?,25?,26-,27-/m1/s1
InChIKeyFWOIPKUCTQRGMT-JMUOHDOVSA-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccccc1-c1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1.
What is the InChIKey of 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?
The InChIKey is FWOIPKUCTQRGMT-JMUOHDOVSA-N. The full InChI is InChI=1S/C30H20N2O5/c33-28-26-24-18-8-2-3-9-19(18)25(21-11-5-4-10-20(21)24)27(26)29(34)32(28)31-15-16-13-14-23(37-16)17-7-1-6-12-22(17)30(35)36/h1-15,24-27H,(H,35,36)/b31-15-/t24?,25?,26-,27-/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 93478285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).