16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione

C19H21N3O4 — CID 5251439

IUPAC16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione
SMILESCOc1cc2c(OC)cc1CCNC(=O)c1cncc(c1)C(=O)NCC2
InChIInChI=1S/C19H21N3O4/c1-25-16-8-13-4-6-22-19(24)15-7-14(10-20-11-15)18(23)21-5-3-12(16)9-17(13)26-2/h7-11H,3-6H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyGFQRYURJORTXSZ-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.36
Rot. Bonds2

About 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione

16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione (PubChem CID 5251439) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione.

Molecular Properties

Compound Name16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione
PubChem CID5251439
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione
SMILESCOc1cc2c(OC)cc1CCNC(=O)c1cncc(c1)C(=O)NCC2
InChIInChI=1S/C19H21N3O4/c1-25-16-8-13-4-6-22-19(24)15-7-14(10-20-11-15)18(23)21-5-3-12(16)9-17(13)26-2/h7-11H,3-6H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyGFQRYURJORTXSZ-UHFFFAOYSA-N
XLogP1.36
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione with MolForge

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Related Compounds

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CID 140925375
8-amino-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 86723714
(13E)-10,11-dimethoxy-13-trimethylsilyl-7,8-dihydro-6H-benzo[e][2]benzazecin-5-one
CID 10948938
5-methoxy-2,3-dihydro-1H-indol-6-amine
CID 72710379
15,17-dimethoxybicyclo[12.2.2]octadeca-1(16),14,17-triene
CID 15938960
7-methoxy-1-oxo-N-pyrimidin-5-yl-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide
CID 166242120
6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 121016424
6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 158492497
(1R)-6,7-dimethoxy-1-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 745498
6-trimethylstannyl-3,4-dihydro-2H-2,7-naphthyridin-1-one
CID 70654660
5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 55255548

Frequently Asked Questions

What is the IUPAC name of 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione?
The IUPAC name of 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione (CID 5251439) is 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione.
What is the SMILES notation for 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione?
The canonical SMILES for 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione is COc1cc2c(OC)cc1CCNC(=O)c1cncc(c1)C(=O)NCC2.
What is the InChIKey of 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione?
The InChIKey is GFQRYURJORTXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-25-16-8-13-4-6-22-19(24)15-7-14(10-20-11-15)18(23)21-5-3-12(16)9-17(13)26-2/h7-11H,3-6H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione?
16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione has a molecular weight of 355.39 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione is sourced from PubChem (CID 5251439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).