(3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide

C25H34N6O3 — CID 92691684

IUPAC(3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccc(OC)cc4)nc23)C1
InChIInChI=1S/C25H34N6O3/c1-5-34-15-7-13-26-25(32)19-8-6-14-30(16-19)24-23-22(17(2)27-28-24)18(3)31(29-23)20-9-11-21(33-4)12-10-20/h9-12,19H,5-8,13-16H2,1-4H3,(H,26,32)/t19-/m1/s1
InChIKeyGSJRAOWQJGSWKU-LJQANCHMSA-N
MW466.59 g/mol
LogP3.20
Rot. Bonds9

About (3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide

(3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide (PubChem CID 92691684) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is (3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
PubChem CID92691684
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name(3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccc(OC)cc4)nc23)C1
InChIInChI=1S/C25H34N6O3/c1-5-34-15-7-13-26-25(32)19-8-6-14-30(16-19)24-23-22(17(2)27-28-24)18(3)31(29-23)20-9-11-21(33-4)12-10-20/h9-12,19H,5-8,13-16H2,1-4H3,(H,26,32)/t19-/m1/s1
InChIKeyGSJRAOWQJGSWKU-LJQANCHMSA-N
XLogP3.20
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 20920448
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92691840
1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 20920444
(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
CID 92691707
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920529
(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
(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
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 20920581
(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-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 20920517
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
CID 20920524

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide (CID 92691684) is (3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide is CCOCCCNC(=O)[C@@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccc(OC)cc4)nc23)C1.
What is the InChIKey of (3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide?
The InChIKey is GSJRAOWQJGSWKU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-5-34-15-7-13-26-25(32)19-8-6-14-30(16-19)24-23-22(17(2)27-28-24)18(3)31(29-23)20-9-11-21(33-4)12-10-20/h9-12,19H,5-8,13-16H2,1-4H3,(H,26,32)/t19-/m1/s1.
What are the key properties of (3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide?
(3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-ethoxypropyl)-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92691684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).