N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide

C23H31N5O4 — CID 87356098

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(N2CCC(O)(c3ccccc3)CC2)nc1)NO
InChIInChI=1S/C23H31N5O4/c29-20(27-32)10-6-1-2-7-13-24-21(30)18-16-25-22(26-17-18)28-14-11-23(31,12-15-28)19-8-4-3-5-9-19/h3-5,8-9,16-17,31-32H,1-2,6-7,10-15H2,(H,24,30)(H,27,29)
InChIKeyZXJFDBMEDUAKKA-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.15
Rot. Bonds10

About N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide

N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide (PubChem CID 87356098) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide
PubChem CID87356098
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(N2CCC(O)(c3ccccc3)CC2)nc1)NO
InChIInChI=1S/C23H31N5O4/c29-20(27-32)10-6-1-2-7-13-24-21(30)18-16-25-22(26-17-18)28-14-11-23(31,12-15-28)19-8-4-3-5-9-19/h3-5,8-9,16-17,31-32H,1-2,6-7,10-15H2,(H,24,30)(H,27,29)
InChIKeyZXJFDBMEDUAKKA-UHFFFAOYSA-N
XLogP2.15
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide (CID 87356098) is N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide is O=C(CCCCCCNC(=O)c1cnc(N2CCC(O)(c3ccccc3)CC2)nc1)NO.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is ZXJFDBMEDUAKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c29-20(27-32)10-6-1-2-7-13-24-21(30)18-16-25-22(26-17-18)28-14-11-23(31,12-15-28)19-8-4-3-5-9-19/h3-5,8-9,16-17,31-32H,1-2,6-7,10-15H2,(H,24,30)(H,27,29).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 2.15, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 87356098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).