(1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione

C20H24N2O4 — CID 132561609

IUPAC(1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione
SMILESCC[C@@H]1C[C@H]2C[C@@H]3C(=O)Nc4ccc(OC)cc4C(=O)CCN(C2=O)[C@H]13
InChIInChI=1S/C20H24N2O4/c1-3-11-8-12-9-15-18(11)22(20(12)25)7-6-17(23)14-10-13(26-2)4-5-16(14)21-19(15)24/h4-5,10-12,15,18H,3,6-9H2,1-2H3,(H,21,24)/t11-,12+,15+,18-/m1/s1
InChIKeyTVNCKXNZCDXVKS-SJECXTJVSA-N
MW356.42 g/mol
LogP2.48
Rot. Bonds2

About (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione

(1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione (PubChem CID 132561609) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione.

Molecular Properties

Compound Name(1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione
PubChem CID132561609
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione
SMILESCC[C@@H]1C[C@H]2C[C@@H]3C(=O)Nc4ccc(OC)cc4C(=O)CCN(C2=O)[C@H]13
InChIInChI=1S/C20H24N2O4/c1-3-11-8-12-9-15-18(11)22(20(12)25)7-6-17(23)14-10-13(26-2)4-5-16(14)21-19(15)24/h4-5,10-12,15,18H,3,6-9H2,1-2H3,(H,21,24)/t11-,12+,15+,18-/m1/s1
InChIKeyTVNCKXNZCDXVKS-SJECXTJVSA-N
XLogP2.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 125441566
(1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one
CID 638243
3-methoxy-6,11-dihydrobenzo[b][1]benzazepin-5-one
CID 175999175
7-methoxy-1,2-dihydro-1-benzazepine-3,5-dione
CID 139792157
3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one
CID 86173525
2-methoxy-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 114426892
methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 163105919
2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline
CID 123348026
1-(cyclobutanecarbonyl)-6-methoxy-2,3-dihydroquinolin-4-one
CID 110635249
1-(3,5-dimethoxyphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64956840
(3R)-3-(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
CID 166462052
4-ethyl-6-methoxy-3,4-dihydro-1H-quinazolin-2-one
CID 105458950

Frequently Asked Questions

What is the IUPAC name of (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione?
The IUPAC name of (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione (CID 132561609) is (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione.
What is the SMILES notation for (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione?
The canonical SMILES for (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione is CC[C@@H]1C[C@H]2C[C@@H]3C(=O)Nc4ccc(OC)cc4C(=O)CCN(C2=O)[C@H]13.
What is the InChIKey of (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione?
The InChIKey is TVNCKXNZCDXVKS-SJECXTJVSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-11-8-12-9-15-18(11)22(20(12)25)7-6-17(23)14-10-13(26-2)4-5-16(14)21-19(15)24/h4-5,10-12,15,18H,3,6-9H2,1-2H3,(H,21,24)/t11-,12+,15+,18-/m1/s1.
What are the key properties of (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione?
(1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione has a molecular weight of 356.42 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,16R,17R)-17-ethyl-9-methoxy-5,15-diazatetracyclo[13.3.1.03,16.06,11]nonadeca-6(11),7,9-triene-4,12,19-trione is sourced from PubChem (CID 132561609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).