2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate

C28H23NO5 — CID 3908859

IUPAC2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C28H23NO5/c1-33-21-13-7-6-12-20(21)28(32)34-15-14-29-26(30)24-22-16-8-2-3-9-17(16)23(25(24)27(29)31)19-11-5-4-10-18(19)22/h2-13,22-25H,14-15H2,1H3
InChIKeySBBSQKUHLTVBPD-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.74
Rot. Bonds5

About 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate

2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate (PubChem CID 3908859) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate.

Molecular Properties

Compound Name2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate
PubChem CID3908859
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C28H23NO5/c1-33-21-13-7-6-12-20(21)28(32)34-15-14-29-26(30)24-22-16-8-2-3-9-17(16)23(25(24)27(29)31)19-11-5-4-10-18(19)22/h2-13,22-25H,14-15H2,1H3
InChIKeySBBSQKUHLTVBPD-UHFFFAOYSA-N
XLogP3.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate?
The IUPAC name of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate (CID 3908859) is 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate.
What is the SMILES notation for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate?
The canonical SMILES for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate is COc1ccccc1C(=O)OCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.
What is the InChIKey of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate?
The InChIKey is SBBSQKUHLTVBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c1-33-21-13-7-6-12-20(21)28(32)34-15-14-29-26(30)24-22-16-8-2-3-9-17(16)23(25(24)27(29)31)19-11-5-4-10-18(19)22/h2-13,22-25H,14-15H2,1H3.
What are the key properties of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate?
2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate has a molecular weight of 453.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 2-methoxybenzoate is sourced from PubChem (CID 3908859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).