(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide

C22H28N6O2 — CID 92691840

IUPAC(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1
InChIInChI=1S/C22H28N6O2/c1-15-19-16(2)28(18-9-5-4-6-10-18)26-20(19)21(25-24-15)27-12-7-8-17(14-27)22(29)23-11-13-30-3/h4-6,9-10,17H,7-8,11-14H2,1-3H3,(H,23,29)/t17-/m1/s1
InChIKeyMTIIZVBWWUKICJ-QGZVFWFLSA-N
MW408.51 g/mol
LogP2.41
Rot. Bonds6

About (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide

(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide (PubChem CID 92691840) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
PubChem CID92691840
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1
InChIInChI=1S/C22H28N6O2/c1-15-19-16(2)28(18-9-5-4-6-10-18)26-20(19)21(25-24-15)27-12-7-8-17(14-27)22(29)23-11-13-30-3/h4-6,9-10,17H,7-8,11-14H2,1-3H3,(H,23,29)/t17-/m1/s1
InChIKeyMTIIZVBWWUKICJ-QGZVFWFLSA-N
XLogP2.41
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 20920581
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 20920609
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92691856
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 20920478
1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 20920448
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511
(3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 92691684
N-(3,5-dimethoxyphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 20920558
(3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 134516295
(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691829

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide (CID 92691840) is (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide is COCCNC(=O)[C@@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1.
What is the InChIKey of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
The InChIKey is MTIIZVBWWUKICJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-19-16(2)28(18-9-5-4-6-10-18)26-20(19)21(25-24-15)27-12-7-8-17(14-27)22(29)23-11-13-30-3/h4-6,9-10,17H,7-8,11-14H2,1-3H3,(H,23,29)/t17-/m1/s1.
What are the key properties of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 92691840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).