naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate

C31H23NO4 — CID 2941755

IUPACnaphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C31H23NO4/c33-25(36-20-14-13-18-7-1-2-8-19(18)17-20)15-16-32-30(34)28-26-21-9-3-4-10-22(21)27(29(28)31(32)35)24-12-6-5-11-23(24)26/h1-14,17,26-29H,15-16H2
InChIKeyRFMBBBLHFCEWLO-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.03
Rot. Bonds4

About naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate

naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate (PubChem CID 2941755) has the molecular formula C31H23NO4 and a molecular weight of 473.53 g/mol. Its IUPAC name is naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate
PubChem CID2941755
Molecular FormulaC31H23NO4
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Namenaphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C31H23NO4/c33-25(36-20-14-13-18-7-1-2-8-19(18)17-20)15-16-32-30(34)28-26-21-9-3-4-10-22(21)27(29(28)31(32)35)24-12-6-5-11-23(24)26/h1-14,17,26-29H,15-16H2
InChIKeyRFMBBBLHFCEWLO-UHFFFAOYSA-N
XLogP5.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate?
The IUPAC name of naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate (CID 2941755) is naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate.
What is the SMILES notation for naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate?
The canonical SMILES for naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate is O=C(CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate?
The InChIKey is RFMBBBLHFCEWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO4/c33-25(36-20-14-13-18-7-1-2-8-19(18)17-20)15-16-32-30(34)28-26-21-9-3-4-10-22(21)27(29(28)31(32)35)24-12-6-5-11-23(24)26/h1-14,17,26-29H,15-16H2.
What are the key properties of naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate?
naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate has a molecular weight of 473.53 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate is sourced from PubChem (CID 2941755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).