[(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone

C20H21N5O2 — CID 118780699

IUPAC[(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCc1nnc(N[C@@H]2CCN(C(=O)c3ccccn3)C[C@H]2O)c2ccccc12
InChIInChI=1S/C20H21N5O2/c1-13-14-6-2-3-7-15(14)19(24-23-13)22-16-9-11-25(12-18(16)26)20(27)17-8-4-5-10-21-17/h2-8,10,16,18,26H,9,11-12H2,1H3,(H,22,24)/t16-,18-/m1/s1
InChIKeyKFKWWYJCIDXINE-SJLPKXTDSA-N
MW363.42 g/mol
LogP2.02
Rot. Bonds3

About [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone

[(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 118780699) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID118780699
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name[(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCc1nnc(N[C@@H]2CCN(C(=O)c3ccccn3)C[C@H]2O)c2ccccc12
InChIInChI=1S/C20H21N5O2/c1-13-14-6-2-3-7-15(14)19(24-23-13)22-16-9-11-25(12-18(16)26)20(27)17-8-4-5-10-21-17/h2-8,10,16,18,26H,9,11-12H2,1H3,(H,22,24)/t16-,18-/m1/s1
InChIKeyKFKWWYJCIDXINE-SJLPKXTDSA-N
XLogP2.02
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(3R,4R)-3-hydroxy-4-[(6-methyl-2-propylpyrimidin-4-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 91834088
N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]-2-methylsulfanylbenzamide
CID 91843922
1-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 110814030
2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide
CID 91831433
[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133404509
N-[(3R,4R)-3-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
CID 70756562
(3-aminopyrrolidin-1-yl)-pyridin-2-ylmethanone
CID 59657975
[(3R)-3-aminopyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 53256401
[(3S)-3-[(2-phenylquinazolin-4-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 97016537
(4-methylphenyl)-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone
CID 141265347
3-hydroxy-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]-4-methoxybenzamide
CID 91835978
4-chloro-3-fluoro-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]benzamide
CID 91840759

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone (CID 118780699) is [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone is Cc1nnc(N[C@@H]2CCN(C(=O)c3ccccn3)C[C@H]2O)c2ccccc12.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is KFKWWYJCIDXINE-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-14-6-2-3-7-15(14)19(24-23-13)22-16-9-11-25(12-18(16)26)20(27)17-8-4-5-10-21-17/h2-8,10,16,18,26H,9,11-12H2,1H3,(H,22,24)/t16-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone?
[(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 363.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 118780699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).