[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone

C23H28N6O2 — CID 55898168

IUPAC[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
SMILESCOc1cccc(CC2CCCN2C(=O)C2CCN(c3ccc4nncn4n3)CC2)c1
InChIInChI=1S/C23H28N6O2/c1-31-20-6-2-4-17(15-20)14-19-5-3-11-28(19)23(30)18-9-12-27(13-10-18)22-8-7-21-25-24-16-29(21)26-22/h2,4,6-8,15-16,18-19H,3,5,9-14H2,1H3
InChIKeyRNSOHYYKBASQOM-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.58
Rot. Bonds5

About [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone

[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone (PubChem CID 55898168) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
PubChem CID55898168
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
SMILESCOc1cccc(CC2CCCN2C(=O)C2CCN(c3ccc4nncn4n3)CC2)c1
InChIInChI=1S/C23H28N6O2/c1-31-20-6-2-4-17(15-20)14-19-5-3-11-28(19)23(30)18-9-12-27(13-10-18)22-8-7-21-25-24-16-29(21)26-22/h2,4,6-8,15-16,18-19H,3,5,9-14H2,1H3
InChIKeyRNSOHYYKBASQOM-UHFFFAOYSA-N
XLogP2.58
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone with MolForge

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Related Compounds

4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 55898300
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 55898287
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55897655
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29138973
N-(4-methoxyphenyl)-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propanamide
CID 98722548
6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 95287786
(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 97000744
(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55897514
2-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-4-one
CID 136562658
N-[3-acetamido-5-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 55955262
N-(4-phenylbutan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 42652793
N-(3-phenylpropyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29136292

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The IUPAC name of [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone (CID 55898168) is [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The canonical SMILES for [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone is COc1cccc(CC2CCCN2C(=O)C2CCN(c3ccc4nncn4n3)CC2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The InChIKey is RNSOHYYKBASQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-31-20-6-2-4-17(15-20)14-19-5-3-11-28(19)23(30)18-9-12-27(13-10-18)22-8-7-21-25-24-16-29(21)26-22/h2,4,6-8,15-16,18-19H,3,5,9-14H2,1H3.
What are the key properties of [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone has a molecular weight of 420.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 55898168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).