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)-2-morpholin-4-ylbenzoic acid

C29H24N2O5 — CID 2892593

IUPAC5-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C29H24N2O5/c32-27-25-23-17-5-1-2-6-18(17)24(20-8-4-3-7-19(20)23)26(25)28(33)31(27)16-9-10-22(21(15-16)29(34)35)30-11-13-36-14-12-30/h1-10,15,23-26H,11-14H2,(H,34,35)
InChIKeyAUUMSPLIEMMDMQ-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.62
Rot. Bonds3

About 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)-2-morpholin-4-ylbenzoic acid

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)-2-morpholin-4-ylbenzoic acid (PubChem CID 2892593) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is 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)-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-2-morpholin-4-ylbenzoic acid
PubChem CID2892593
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name5-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C29H24N2O5/c32-27-25-23-17-5-1-2-6-18(17)24(20-8-4-3-7-19(20)23)26(25)28(33)31(27)16-9-10-22(21(15-16)29(34)35)30-11-13-36-14-12-30/h1-10,15,23-26H,11-14H2,(H,34,35)
InChIKeyAUUMSPLIEMMDMQ-UHFFFAOYSA-N
XLogP3.62
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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)-2-morpholin-4-ylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 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)-2-morpholin-4-ylbenzoic acid (CID 2892593) is 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)-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 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)-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 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)-2-morpholin-4-ylbenzoic acid is O=C(O)c1cc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)ccc1N1CCOCC1.
What is the InChIKey of 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)-2-morpholin-4-ylbenzoic acid?
The InChIKey is AUUMSPLIEMMDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c32-27-25-23-17-5-1-2-6-18(17)24(20-8-4-3-7-19(20)23)26(25)28(33)31(27)16-9-10-22(21(15-16)29(34)35)30-11-13-36-14-12-30/h1-10,15,23-26H,11-14H2,(H,34,35).
What are the key properties of 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)-2-morpholin-4-ylbenzoic acid?
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)-2-morpholin-4-ylbenzoic acid has a molecular weight of 480.52 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 2892593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).