3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one

C21H25N5O3 — CID 120748902

IUPAC3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESN[C@@H]1CN(C(=O)C2CCCCN2C(=O)c2ccc(=O)[nH]n2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25N5O3/c22-16-13-25(12-15(16)14-6-2-1-3-7-14)21(29)18-8-4-5-11-26(18)20(28)17-9-10-19(27)24-23-17/h1-3,6-7,9-10,15-16,18H,4-5,8,11-13,22H2,(H,24,27)/t15-,16+,18?/m0/s1
InChIKeyZNQXFXVGFVBCKF-SWQDIRLTSA-N
MW395.46 g/mol
LogP0.72
Rot. Bonds3

About 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one

3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 120748902) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID120748902
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESN[C@@H]1CN(C(=O)C2CCCCN2C(=O)c2ccc(=O)[nH]n2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25N5O3/c22-16-13-25(12-15(16)14-6-2-1-3-7-14)21(29)18-8-4-5-11-26(18)20(28)17-9-10-19(27)24-23-17/h1-3,6-7,9-10,15-16,18H,4-5,8,11-13,22H2,(H,24,27)/t15-,16+,18?/m0/s1
InChIKeyZNQXFXVGFVBCKF-SWQDIRLTSA-N
XLogP0.72
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[2-(4-cyclopentylpiperazine-1-carbonyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 136528364
1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355515
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 120750246
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 120744650
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 38390180
N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide
CID 119620890
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120745804
N-(2,4-dichlorophenyl)-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide
CID 87017517
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 120746309
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520
3-(2-ethylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 110671096
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one (CID 120748902) is 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one is N[C@@H]1CN(C(=O)C2CCCCN2C(=O)c2ccc(=O)[nH]n2)C[C@H]1c1ccccc1.
What is the InChIKey of 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is ZNQXFXVGFVBCKF-SWQDIRLTSA-N. The full InChI is InChI=1S/C21H25N5O3/c22-16-13-25(12-15(16)14-6-2-1-3-7-14)21(29)18-8-4-5-11-26(18)20(28)17-9-10-19(27)24-23-17/h1-3,6-7,9-10,15-16,18H,4-5,8,11-13,22H2,(H,24,27)/t15-,16+,18?/m0/s1.
What are the key properties of 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 395.46 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 120748902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).