17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

C26H18N2O5 — CID 3125580

IUPAC17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
SMILESCc1ccc(N2C(=O)C3C4c5ccccc5C(C=O)(c5ccccc54)C3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H18N2O5/c1-14-10-11-15(12-20(14)28(32)33)27-24(30)22-21-16-6-2-4-8-18(16)26(13-29,23(22)25(27)31)19-9-5-3-7-17(19)21/h2-13,21-23H,1H3
InChIKeyLUPOOKUWAUCKSU-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.65
Rot. Bonds3

About 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (PubChem CID 3125580) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.

Molecular Properties

Compound Name17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
PubChem CID3125580
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
SMILESCc1ccc(N2C(=O)C3C4c5ccccc5C(C=O)(c5ccccc54)C3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H18N2O5/c1-14-10-11-15(12-20(14)28(32)33)27-24(30)22-21-16-6-2-4-8-18(16)26(13-29,23(22)25(27)31)19-9-5-3-7-17(19)21/h2-13,21-23H,1H3
InChIKeyLUPOOKUWAUCKSU-UHFFFAOYSA-N
XLogP3.65
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The IUPAC name of 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (CID 3125580) is 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.
What is the SMILES notation for 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The canonical SMILES for 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is Cc1ccc(N2C(=O)C3C4c5ccccc5C(C=O)(c5ccccc54)C3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The InChIKey is LUPOOKUWAUCKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c1-14-10-11-15(12-20(14)28(32)33)27-24(30)22-21-16-6-2-4-8-18(16)26(13-29,23(22)25(27)31)19-9-5-3-7-17(19)21/h2-13,21-23H,1H3.
What are the key properties of 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde has a molecular weight of 438.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is sourced from PubChem (CID 3125580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).