(1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione

C28H25NO2 — CID 125036947

IUPAC(1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
SMILESCc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C28H25NO2/c1-15-7-9-16(10-8-15)13-20-23-21-17-11-12-18(14-17)22(21)24(20)26-25(23)27(30)29(28(26)31)19-5-3-2-4-6-19/h2-10,13,17-18,23-26H,11-12,14H2,1H3/t17-,18-,23-,24-,25-,26-/m0/s1
InChIKeyZOTSTQGCNJLBTR-SFYJKWEMSA-N
MW407.51 g/mol
LogP5.17
Rot. Bonds2

About (1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione

(1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione (PubChem CID 125036947) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is (1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione.

Molecular Properties

Compound Name(1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
PubChem CID125036947
Molecular FormulaC28H25NO2
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name(1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
SMILESCc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C28H25NO2/c1-15-7-9-16(10-8-15)13-20-23-21-17-11-12-18(14-17)22(21)24(20)26-25(23)27(30)29(28(26)31)19-5-3-2-4-6-19/h2-10,13,17-18,23-26H,11-12,14H2,1H3/t17-,18-,23-,24-,25-,26-/m0/s1
InChIKeyZOTSTQGCNJLBTR-SFYJKWEMSA-N
XLogP5.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 102134276
(15R,19S)-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 1375546
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 101481235
(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163169901
(1R,2R,6S,7S,8R,10S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11407172
(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 102063324
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1S,8R,9S,13R)-11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7367675
4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione
CID 163724863
(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione
CID 102434281
3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione
CID 90482786

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The IUPAC name of (1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione (CID 125036947) is (1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione.
What is the SMILES notation for (1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The canonical SMILES for (1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione is Cc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1.
What is the InChIKey of (1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The InChIKey is ZOTSTQGCNJLBTR-SFYJKWEMSA-N. The full InChI is InChI=1S/C28H25NO2/c1-15-7-9-16(10-8-15)13-20-23-21-17-11-12-18(14-17)22(21)24(20)26-25(23)27(30)29(28(26)31)19-5-3-2-4-6-19/h2-10,13,17-18,23-26H,11-12,14H2,1H3/t17-,18-,23-,24-,25-,26-/m0/s1.
What are the key properties of (1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
(1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione has a molecular weight of 407.51 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,8S,9S,13S)-14-[(4-methylphenyl)methylidene]-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione is sourced from PubChem (CID 125036947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).