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

C22H27N7O3 — CID 125430864

IUPAC3-(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
SMILESCOc1ccc2nnc(CCC(=O)NCCN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2n1
InChIInChI=1S/C22H27N7O3/c1-32-21-8-6-19-25-24-18(29(19)26-21)5-7-20(30)23-9-10-27-12-15-11-16(14-27)17-3-2-4-22(31)28(17)13-15/h2-4,6,8,15-16H,5,7,9-14H2,1H3,(H,23,30)/t15-,16+/m1/s1
InChIKeyWADHFAMXLNWJRR-CVEARBPZSA-N
MW437.50 g/mol
LogP0.46
Rot. Bonds7

About 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

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 (PubChem CID 125430864) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID125430864
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name3-(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
SMILESCOc1ccc2nnc(CCC(=O)NCCN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2n1
InChIInChI=1S/C22H27N7O3/c1-32-21-8-6-19-25-24-18(29(19)26-21)5-7-20(30)23-9-10-27-12-15-11-16(14-27)17-3-2-4-22(31)28(17)13-15/h2-4,6,8,15-16H,5,7,9-14H2,1H3,(H,23,30)/t15-,16+/m1/s1
InChIKeyWADHFAMXLNWJRR-CVEARBPZSA-N
XLogP0.46
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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
3-(1H-indol-3-yl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]propanamide
CID 163072056
N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 171152632
4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-phenylbutanamide
CID 56761236
(2R)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 171157887
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate
CID 163075475
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 124847077
(1R,9S)-11-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95369759
1-(4,7-diethyl-1,4,7-triazonan-1-yl)-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one
CID 166263244
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]acetamide
CID 163092743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2nnc(CCC(=O)NCCN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2n1.
What is the InChIKey of 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?
The InChIKey is WADHFAMXLNWJRR-CVEARBPZSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-32-21-8-6-19-25-24-18(29(19)26-21)5-7-20(30)23-9-10-27-12-15-11-16(14-27)17-3-2-4-22(31)28(17)13-15/h2-4,6,8,15-16H,5,7,9-14H2,1H3,(H,23,30)/t15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 437.50 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125430864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).