[2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C25H36N6O4 — CID 71055689

IUPAC[2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESO=C(COC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C25H36N6O4/c32-23(29-15-13-28(14-16-29)20-5-9-26-10-6-20)18-35-25(34)30-11-7-21(8-12-30)31-17-19-3-1-2-4-22(19)27-24(31)33/h1-4,20-21,26H,5-18H2,(H,27,33)
InChIKeyJMUINBZCSDJLKQ-UHFFFAOYSA-N
MW484.60 g/mol
LogP1.53
Rot. Bonds4

About [2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 71055689) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID71055689
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name[2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESO=C(COC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C25H36N6O4/c32-23(29-15-13-28(14-16-29)20-5-9-26-10-6-20)18-35-25(34)30-11-7-21(8-12-30)31-17-19-3-1-2-4-22(19)27-24(31)33/h1-4,20-21,26H,5-18H2,(H,27,33)
InChIKeyJMUINBZCSDJLKQ-UHFFFAOYSA-N
XLogP1.53
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 71055677
3-(1-piperidin-4-ylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one
CID 18321434
N-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 71055645
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide
CID 71055661
2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 21102108
4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal
CID 87696645
[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 59814490
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 155234182
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
(2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 59814527
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 25008981
2-[(3,5-dimethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 18321626

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 71055689) is [2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is O=C(COC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)N1CCN(C2CCNCC2)CC1.
What is the InChIKey of [2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is JMUINBZCSDJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4/c32-23(29-15-13-28(14-16-29)20-5-9-26-10-6-20)18-35-25(34)30-11-7-21(8-12-30)31-17-19-3-1-2-4-22(19)27-24(31)33/h1-4,20-21,26H,5-18H2,(H,27,33).
What are the key properties of [2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 71055689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).