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

C29H25NO4 — CID 163018150

IUPAC(19S)-17-(4-butoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
SMILESCCCCOc1ccc(N2C(=O)C3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1
InChIInChI=1S/C29H25NO4/c1-2-3-16-34-19-14-12-18(13-15-19)30-27(32)25-24-20-8-4-6-10-22(20)29(17-31,26(25)28(30)33)23-11-7-5-9-21(23)24/h4-15,17,24-26H,2-3,16H2,1H3/t24?,25-,26?,29?/m0/s1
InChIKeyZJIXQBUMCMCDJO-QHMMSWFASA-N
MW451.52 g/mol
LogP4.62
Rot. Bonds6

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

(19S)-17-(4-butoxyphenyl)-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 163018150) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is (19S)-17-(4-butoxyphenyl)-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 Name(19S)-17-(4-butoxyphenyl)-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 CID163018150
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name(19S)-17-(4-butoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
SMILESCCCCOc1ccc(N2C(=O)C3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1
InChIInChI=1S/C29H25NO4/c1-2-3-16-34-19-14-12-18(13-15-19)30-27(32)25-24-20-8-4-6-10-22(20)29(17-31,26(25)28(30)33)23-11-7-5-9-21(23)24/h4-15,17,24-26H,2-3,16H2,1H3/t24?,25-,26?,29?/m0/s1
InChIKeyZJIXQBUMCMCDJO-QHMMSWFASA-N
XLogP4.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (19S)-17-(4-butoxyphenyl)-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 (19S)-17-(4-butoxyphenyl)-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 (19S)-17-(4-butoxyphenyl)-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 163018150) is (19S)-17-(4-butoxyphenyl)-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 (19S)-17-(4-butoxyphenyl)-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 (19S)-17-(4-butoxyphenyl)-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 CCCCOc1ccc(N2C(=O)C3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1.
What is the InChIKey of (19S)-17-(4-butoxyphenyl)-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 ZJIXQBUMCMCDJO-QHMMSWFASA-N. The full InChI is InChI=1S/C29H25NO4/c1-2-3-16-34-19-14-12-18(13-15-19)30-27(32)25-24-20-8-4-6-10-22(20)29(17-31,26(25)28(30)33)23-11-7-5-9-21(23)24/h4-15,17,24-26H,2-3,16H2,1H3/t24?,25-,26?,29?/m0/s1.
What are the key properties of (19S)-17-(4-butoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
(19S)-17-(4-butoxyphenyl)-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 451.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-17-(4-butoxyphenyl)-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 163018150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).