(4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone

C24H27N3O4 — CID 91484352

IUPAC(4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(C(=O)N2CCC(O)CC2)C1
InChIInChI=1S/C24H27N3O4/c1-31-25-20-15-22(24(30)26-13-11-21(28)12-14-26)27(16-20)23(29)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,16,21-22,25,28H,11-15H2,1H3
InChIKeyXKKCCHCBRWBZMP-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.54
Rot. Bonds5

About (4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone

(4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone (PubChem CID 91484352) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
PubChem CID91484352
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(C(=O)N2CCC(O)CC2)C1
InChIInChI=1S/C24H27N3O4/c1-31-25-20-15-22(24(30)26-13-11-21(28)12-14-26)27(16-20)23(29)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,16,21-22,25,28H,11-15H2,1H3
InChIKeyXKKCCHCBRWBZMP-UHFFFAOYSA-N
XLogP2.54
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
CID 91305638
methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate
CID 91369280
1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 90893979
[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone
CID 91190972
[4-(methylamino)piperidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119563632
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
[4-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 46851350
4-methoxy-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzamide
CID 108548880
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
1-(4-hydroxypiperidin-1-yl)-2-(4-phenylphenoxy)propan-1-one
CID 110888002
(4E)-N-(4-hydroxycyclohexyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10181428
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone (CID 91484352) is (4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone is CONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(C(=O)N2CCC(O)CC2)C1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone?
The InChIKey is XKKCCHCBRWBZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-31-25-20-15-22(24(30)26-13-11-21(28)12-14-26)27(16-20)23(29)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,16,21-22,25,28H,11-15H2,1H3.
What are the key properties of (4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone?
(4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone has a molecular weight of 421.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone is sourced from PubChem (CID 91484352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).