(1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

C28H33N3O — CID 66987550

IUPAC(1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=Cc1ccc(N(CC)CC)cc1)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C28H33N3O/c1-5-24-22-17-20(4)19-28(24,25-14-15-27(32)30-26(25)18-22)29-16-8-9-21-10-12-23(13-11-21)31(6-2)7-3/h5,8-17,22H,6-7,18-19H2,1-4H3,(H,30,32)/b9-8?,24-5+,29-16+/t22-,28+/m0/s1
InChIKeyNQTBELFPKKWHMG-PFLVTSAQSA-N
MW427.59 g/mol
LogP5.67
Rot. Bonds6

About (1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

(1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (PubChem CID 66987550) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is (1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

Molecular Properties

Compound Name(1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
PubChem CID66987550
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name(1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=Cc1ccc(N(CC)CC)cc1)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C28H33N3O/c1-5-24-22-17-20(4)19-28(24,25-14-15-27(32)30-26(25)18-22)29-16-8-9-21-10-12-23(13-11-21)31(6-2)7-3/h5,8-17,22H,6-7,18-19H2,1-4H3,(H,30,32)/b9-8?,24-5+,29-16+/t22-,28+/m0/s1
InChIKeyNQTBELFPKKWHMG-PFLVTSAQSA-N
XLogP5.67
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The IUPAC name of (1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CID 66987550) is (1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.
What is the SMILES notation for (1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The canonical SMILES for (1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=Cc1ccc(N(CC)CC)cc1)c1ccc(=O)[nH]c1C2.
What is the InChIKey of (1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The InChIKey is NQTBELFPKKWHMG-PFLVTSAQSA-N. The full InChI is InChI=1S/C28H33N3O/c1-5-24-22-17-20(4)19-28(24,25-14-15-27(32)30-26(25)18-22)29-16-8-9-21-10-12-23(13-11-21)31(6-2)7-3/h5,8-17,22H,6-7,18-19H2,1-4H3,(H,30,32)/b9-8?,24-5+,29-16+/t22-,28+/m0/s1.
What are the key properties of (1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
(1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one has a molecular weight of 427.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13E)-1-[3-[4-(diethylamino)phenyl]prop-2-enylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is sourced from PubChem (CID 66987550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).