[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone

C23H29N5O2 — CID 92626880

IUPAC[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone
SMILESCOc1cccc(CC[C@@H]2CCCCN2C(=O)c2cc(C(C)C)c3nncn3n2)c1
InChIInChI=1S/C23H29N5O2/c1-16(2)20-14-21(26-28-15-24-25-22(20)28)23(29)27-12-5-4-8-18(27)11-10-17-7-6-9-19(13-17)30-3/h6-7,9,13-16,18H,4-5,8,10-12H2,1-3H3/t18-/m0/s1
InChIKeyXSAWYKZQCANWDJ-SFHVURJKSA-N
MW407.52 g/mol
LogP3.88
Rot. Bonds6

About [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone

[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone (PubChem CID 92626880) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone
PubChem CID92626880
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone
SMILESCOc1cccc(CC[C@@H]2CCCCN2C(=O)c2cc(C(C)C)c3nncn3n2)c1
InChIInChI=1S/C23H29N5O2/c1-16(2)20-14-21(26-28-15-24-25-22(20)28)23(29)27-12-5-4-8-18(27)11-10-17-7-6-9-19(13-17)30-3/h6-7,9,13-16,18H,4-5,8,10-12H2,1-3H3/t18-/m0/s1
InChIKeyXSAWYKZQCANWDJ-SFHVURJKSA-N
XLogP3.88
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone 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

[2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone
CID 46977921
[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 92626793
2-(2-hydroxyethyl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 108901080
[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 95350745
(2-ethylpiperidin-1-yl)-[5-[2-(3-methoxyphenyl)ethylamino]pyrazin-2-yl]methanone
CID 109284789
[2-(2-phenylethyl)piperidin-1-yl]-pyridazin-3-ylmethanone
CID 70764538
[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 155881600
2-(3-methoxyphenyl)-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 125009146
1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 96571230
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 79548686
N-[(3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052104
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone?
The IUPAC name of [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone (CID 92626880) is [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone?
The canonical SMILES for [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone is COc1cccc(CC[C@@H]2CCCCN2C(=O)c2cc(C(C)C)c3nncn3n2)c1.
What is the InChIKey of [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone?
The InChIKey is XSAWYKZQCANWDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16(2)20-14-21(26-28-15-24-25-22(20)28)23(29)27-12-5-4-8-18(27)11-10-17-7-6-9-19(13-17)30-3/h6-7,9,13-16,18H,4-5,8,10-12H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone?
[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone has a molecular weight of 407.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone is sourced from PubChem (CID 92626880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).