N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid

C22H30N4O6 — CID 171339222

IUPACN,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid
SMILESCCN(CC)C(=O)C1(O)CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1.O=CO
InChIInChI=1S/C21H28N4O4.CH2O2/c1-3-23(4-2)20(28)21(29)10-13-24(14-11-21)18(26)9-12-25-15-22-17-8-6-5-7-16(17)19(25)27;2-1-3/h5-8,15,29H,3-4,9-14H2,1-2H3;1H,(H,2,3)
InChIKeyZUPRWLGTJNATTJ-UHFFFAOYSA-N
MW446.50 g/mol
LogP0.71
Rot. Bonds6

About N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid

N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid (PubChem CID 171339222) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid.

Molecular Properties

Compound NameN,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid
PubChem CID171339222
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC NameN,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid
SMILESCCN(CC)C(=O)C1(O)CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1.O=CO
InChIInChI=1S/C21H28N4O4.CH2O2/c1-3-23(4-2)20(28)21(29)10-13-24(14-11-21)18(26)9-12-25-15-22-17-8-6-5-7-16(17)19(25)27;2-1-3/h5-8,15,29H,3-4,9-14H2,1-2H3;1H,(H,2,3)
InChIKeyZUPRWLGTJNATTJ-UHFFFAOYSA-N
XLogP0.71
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid?
The IUPAC name of N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid (CID 171339222) is N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid.
What is the SMILES notation for N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid?
The canonical SMILES for N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid is CCN(CC)C(=O)C1(O)CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1.O=CO.
What is the InChIKey of N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid?
The InChIKey is ZUPRWLGTJNATTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4.CH2O2/c1-3-23(4-2)20(28)21(29)10-13-24(14-11-21)18(26)9-12-25-15-22-17-8-6-5-7-16(17)19(25)27;2-1-3/h5-8,15,29H,3-4,9-14H2,1-2H3;1H,(H,2,3).
What are the key properties of N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid?
N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid has a molecular weight of 446.50 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-hydroxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidine-4-carboxamide;formic acid is sourced from PubChem (CID 171339222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).