(2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide

C28H32N6O2 — CID 95075172

IUPAC(2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
SMILESCc1nn([C@@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2c(C)n(-c3ccccc3)nc12
InChIInChI=1S/C28H32N6O2/c1-19-26-25(20(2)33(31-26)24-12-8-5-9-13-24)28(36)34(30-19)21(3)27(35)29-23-14-16-32(17-15-23)18-22-10-6-4-7-11-22/h4-13,21,23H,14-18H2,1-3H3,(H,29,35)/t21-/m0/s1
InChIKeySFDLMGDCPBRMES-NRFANRHFSA-N
MW484.60 g/mol
LogP3.54
Rot. Bonds6

About (2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide

(2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide (PubChem CID 95075172) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
PubChem CID95075172
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name(2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
SMILESCc1nn([C@@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2c(C)n(-c3ccccc3)nc12
InChIInChI=1S/C28H32N6O2/c1-19-26-25(20(2)33(31-26)24-12-8-5-9-13-24)28(36)34(30-19)21(3)27(35)29-23-14-16-32(17-15-23)18-22-10-6-4-7-11-22/h4-13,21,23H,14-18H2,1-3H3,(H,29,35)/t21-/m0/s1
InChIKeySFDLMGDCPBRMES-NRFANRHFSA-N
XLogP3.54
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[3-[benzyl(methyl)amino]propyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 95075190
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide
CID 53090932
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 95075170
N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919669
N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 53090797
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 95075092
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53090847
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95074941
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 92875034
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92691402
N-(1-benzylpiperidin-4-yl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 47020366

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The IUPAC name of (2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide (CID 95075172) is (2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide.
What is the SMILES notation for (2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The canonical SMILES for (2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide is Cc1nn([C@@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2c(C)n(-c3ccccc3)nc12.
What is the InChIKey of (2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The InChIKey is SFDLMGDCPBRMES-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-19-26-25(20(2)33(31-26)24-12-8-5-9-13-24)28(36)34(30-19)21(3)27(35)29-23-14-16-32(17-15-23)18-22-10-6-4-7-11-22/h4-13,21,23H,14-18H2,1-3H3,(H,29,35)/t21-/m0/s1.
What are the key properties of (2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
(2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide has a molecular weight of 484.60 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide is sourced from PubChem (CID 95075172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).