(15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C35H30N2O4 — CID 92905381

IUPAC(15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C35H30N2O4/c1-3-40-24-17-13-22(14-18-24)36-21-35-28-11-7-5-9-26(28)30(27-10-6-8-12-29(27)35)31-32(35)34(39)37(33(31)38)23-15-19-25(20-16-23)41-4-2/h5-21,30-32H,3-4H2,1-2H3/b36-21+/t30?,31-,32-,35?/m1/s1
InChIKeySNZMYKOCJBYYBR-RRGMHWAFSA-N
MW542.64 g/mol
LogP6.44
Rot. Bonds7

About (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 92905381) has the molecular formula C35H30N2O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID92905381
Molecular FormulaC35H30N2O4
Molecular Weight542.64 g/mol
Exact Mass542.22
IUPAC Name(15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C35H30N2O4/c1-3-40-24-17-13-22(14-18-24)36-21-35-28-11-7-5-9-26(28)30(27-10-6-8-12-29(27)35)31-32(35)34(39)37(33(31)38)23-15-19-25(20-16-23)41-4-2/h5-21,30-32H,3-4H2,1-2H3/b36-21+/t30?,31-,32-,35?/m1/s1
InChIKeySNZMYKOCJBYYBR-RRGMHWAFSA-N
XLogP6.44
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(15R,19R)-17-(2-ethoxyphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 28718481
(15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6558869
(15R,19R)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26442681
(15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26451444
(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
(19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 162809332
(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98228872
(15S,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126232274
(15R,19R)-17-(4-methoxyphenyl)-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 1116853
(15R,19S)-1-methyl-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2177157
(15S,19S)-17-(4-butoxyphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6999663
N-[(Z)-[(15S,19R)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-phenylpropanamide
CID 126233866

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 92905381) is (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCOc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is SNZMYKOCJBYYBR-RRGMHWAFSA-N. The full InChI is InChI=1S/C35H30N2O4/c1-3-40-24-17-13-22(14-18-24)36-21-35-28-11-7-5-9-26(28)30(27-10-6-8-12-29(27)35)31-32(35)34(39)37(33(31)38)23-15-19-25(20-16-23)41-4-2/h5-21,30-32H,3-4H2,1-2H3/b36-21+/t30?,31-,32-,35?/m1/s1.
What are the key properties of (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 542.64 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-17-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 92905381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).