(1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H24N6O3 — CID 75464732

IUPAC(1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2nnc(CCCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2n1
InChIInChI=1S/C21H24N6O3/c1-30-19-9-8-18-23-22-17(27(18)24-19)5-3-6-20(28)25-11-14-10-15(13-25)16-4-2-7-21(29)26(16)12-14/h2,4,7-9,14-15H,3,5-6,10-13H2,1H3/t14-,15+/m1/s1
InChIKeyLMYOVMLUYBRMKW-CABCVRRESA-N
MW408.46 g/mol
LogP1.26
Rot. Bonds5

About (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 75464732) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID75464732
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2nnc(CCCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2n1
InChIInChI=1S/C21H24N6O3/c1-30-19-9-8-18-23-22-17(27(18)24-19)5-3-6-20(28)25-11-14-10-15(13-25)16-4-2-7-21(29)26(16)12-14/h2,4,7-9,14-15H,3,5-6,10-13H2,1H3/t14-,15+/m1/s1
InChIKeyLMYOVMLUYBRMKW-CABCVRRESA-N
XLogP1.26
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-[2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
CID 125430864
methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
CID 5047312
(9R)-11-[3-(3-methoxy-1,2-oxazol-5-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665163
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 590399
(1S,9S)-11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98561608
(1R,9S)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124938969

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 75464732) is (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc2nnc(CCCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2n1.
What is the InChIKey of (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LMYOVMLUYBRMKW-CABCVRRESA-N. The full InChI is InChI=1S/C21H24N6O3/c1-30-19-9-8-18-23-22-17(27(18)24-19)5-3-6-20(28)25-11-14-10-15(13-25)16-4-2-7-21(29)26(16)12-14/h2,4,7-9,14-15H,3,5-6,10-13H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 408.46 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 75464732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).