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

C24H27N3O4 — CID 91305638

IUPAC(3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(C(=O)N2CCCC(O)C2)C1
InChIInChI=1S/C24H27N3O4/c1-31-25-20-14-22(24(30)26-13-5-8-21(28)16-26)27(15-20)23(29)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,21-22,25,28H,5,8,13-14,16H2,1H3
InChIKeyNXHUUPURTAYERJ-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.54
Rot. Bonds5

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

(3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone (PubChem CID 91305638) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
PubChem CID91305638
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(C(=O)N2CCCC(O)C2)C1
InChIInChI=1S/C24H27N3O4/c1-31-25-20-14-22(24(30)26-13-5-8-21(28)16-26)27(15-20)23(29)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,21-22,25,28H,5,8,13-14,16H2,1H3
InChIKeyNXHUUPURTAYERJ-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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Frequently Asked Questions

What is the IUPAC name of (3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone?
The IUPAC name of (3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone (CID 91305638) is (3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone.
What is the SMILES notation for (3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone?
The canonical SMILES for (3-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)N2CCCC(O)C2)C1.
What is the InChIKey of (3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone?
The InChIKey is NXHUUPURTAYERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-31-25-20-14-22(24(30)26-13-5-8-21(28)16-26)27(15-20)23(29)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,21-22,25,28H,5,8,13-14,16H2,1H3.
What are the key properties of (3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone?
(3-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 (3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone is sourced from PubChem (CID 91305638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).