1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one

C37H35N3O4 — CID 134282094

IUPAC1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one
SMILESO=C(c1nn(Cc2ccccc2)cc(OCc2ccccc2)c1=O)N1CCC[C@@H]1C(O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H35N3O4/c41-35(33(29-18-9-3-10-19-29)30-20-11-4-12-21-30)31-22-13-23-40(31)37(43)34-36(42)32(44-26-28-16-7-2-8-17-28)25-39(38-34)24-27-14-5-1-6-15-27/h1-12,14-21,25,31,33,35,41H,13,22-24,26H2/t31-,35?/m1/s1
InChIKeyFEVFIHXVXLPXDK-ZCODOFFGSA-N
MW585.70 g/mol
LogP5.67
Rot. Bonds10

About 1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one

1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one (PubChem CID 134282094) has the molecular formula C37H35N3O4 and a molecular weight of 585.70 g/mol. Its IUPAC name is 1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one.

Molecular Properties

Compound Name1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one
PubChem CID134282094
Molecular FormulaC37H35N3O4
Molecular Weight585.70 g/mol
Exact Mass585.26
IUPAC Name1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one
SMILESO=C(c1nn(Cc2ccccc2)cc(OCc2ccccc2)c1=O)N1CCC[C@@H]1C(O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H35N3O4/c41-35(33(29-18-9-3-10-19-29)30-20-11-4-12-21-30)31-22-13-23-40(31)37(43)34-36(42)32(44-26-28-16-7-2-8-17-28)25-39(38-34)24-27-14-5-1-6-15-27/h1-12,14-21,25,31,33,35,41H,13,22-24,26H2/t31-,35?/m1/s1
InChIKeyFEVFIHXVXLPXDK-ZCODOFFGSA-N
XLogP5.67
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[1-(1-benzyl-4-oxo-5-phenylmethoxypyridazine-3-carbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate
CID 155434268
(2R)-2-hydroxy-2-[(2S)-1-(4-phenylmethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 18635784
[2-[hydroxy-(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]pyrrolidin-1-yl]-(2-hydroxyphenyl)methanone
CID 166791348
(E)-5-anilino-4-hydroxy-1-[(2R)-2-[(1R)-1-hydroxy-2,2-diphenylethyl]pyrrolidin-1-yl]-2-methylidenepent-4-ene-1,3-dione
CID 134314609
(2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 102188187
(1-benzylpyrazol-4-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698614
(3S)-1-benzyl-3-[(S)-hydroxy(phenyl)methyl]piperidin-2-one
CID 166440267
tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate
CID 56648856
(1-benzyl-3-phenylmethoxypyrazol-4-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 40925650
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 68745520
2-[(S)-(4-phenylmethoxyphenyl)-(2-phenylpropanoylamino)methyl]pyrrolidine-1-carboxylic acid
CID 67437925

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one?
The IUPAC name of 1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one (CID 134282094) is 1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one.
What is the SMILES notation for 1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one?
The canonical SMILES for 1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one is O=C(c1nn(Cc2ccccc2)cc(OCc2ccccc2)c1=O)N1CCC[C@@H]1C(O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one?
The InChIKey is FEVFIHXVXLPXDK-ZCODOFFGSA-N. The full InChI is InChI=1S/C37H35N3O4/c41-35(33(29-18-9-3-10-19-29)30-20-11-4-12-21-30)31-22-13-23-40(31)37(43)34-36(42)32(44-26-28-16-7-2-8-17-28)25-39(38-34)24-27-14-5-1-6-15-27/h1-12,14-21,25,31,33,35,41H,13,22-24,26H2/t31-,35?/m1/s1.
What are the key properties of 1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one?
1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one has a molecular weight of 585.70 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2R)-2-(1-hydroxy-2,2-diphenylethyl)pyrrolidine-1-carbonyl]-5-phenylmethoxypyridazin-4-one is sourced from PubChem (CID 134282094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).