[(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone

C19H23N7O2 — CID 166647707

IUPAC[(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone
SMILESCN1N=C(N)c2c(cccc2OC[C@H]2CCCN(C(=O)c3ccnnc3)C2)N1
InChIInChI=1S/C19H23N7O2/c1-25-23-15-5-2-6-16(17(15)18(20)24-25)28-12-13-4-3-9-26(11-13)19(27)14-7-8-21-22-10-14/h2,5-8,10,13,23H,3-4,9,11-12H2,1H3,(H2,20,24)/t13-/m0/s1
InChIKeyIOTQOYKFYMLHQF-ZDUSSCGKSA-N
MW381.44 g/mol
LogP1.30
Rot. Bonds4

About [(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone

[(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone (PubChem CID 166647707) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone
PubChem CID166647707
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name[(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone
SMILESCN1N=C(N)c2c(cccc2OC[C@H]2CCCN(C(=O)c3ccnnc3)C2)N1
InChIInChI=1S/C19H23N7O2/c1-25-23-15-5-2-6-16(17(15)18(20)24-25)28-12-13-4-3-9-26(11-13)19(27)14-7-8-21-22-10-14/h2,5-8,10,13,23H,3-4,9,11-12H2,1H3,(H2,20,24)/t13-/m0/s1
InChIKeyIOTQOYKFYMLHQF-ZDUSSCGKSA-N
XLogP1.30
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 123178809
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 73213660
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 123305872
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone
CID 149095091
1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 154935387
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 123481563
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone
CID 90071284
3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 175335250
[3-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672520
[(3S)-3-[(4-amino-1H-2,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
CID 129303913
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone
CID 73213587
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638623

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone (CID 166647707) is [(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone is CN1N=C(N)c2c(cccc2OC[C@H]2CCCN(C(=O)c3ccnnc3)C2)N1.
What is the InChIKey of [(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is IOTQOYKFYMLHQF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-25-23-15-5-2-6-16(17(15)18(20)24-25)28-12-13-4-3-9-26(11-13)19(27)14-7-8-21-22-10-14/h2,5-8,10,13,23H,3-4,9,11-12H2,1H3,(H2,20,24)/t13-/m0/s1.
What are the key properties of [(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone?
[(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone has a molecular weight of 381.44 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-amino-2-methyl-1H-1,2,3-benzotriazin-5-yl)oxymethyl]piperidin-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 166647707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).