3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione

C26H30N4O3 — CID 4907320

IUPAC3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
SMILESO=C(C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H30N4O3/c31-24(29-16-14-28(15-17-29)21-6-2-1-3-7-21)20-12-10-19(11-13-20)18-30-25(32)22-8-4-5-9-23(22)27-26(30)33/h1-9,19-20H,10-18H2,(H,27,33)
InChIKeyBPEZFHQODUPVMF-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.85
Rot. Bonds4

About 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione

3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione (PubChem CID 4907320) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
PubChem CID4907320
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
SMILESO=C(C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H30N4O3/c31-24(29-16-14-28(15-17-29)21-6-2-1-3-7-21)20-12-10-19(11-13-20)18-30-25(32)22-8-4-5-9-23(22)27-26(30)33/h1-9,19-20H,10-18H2,(H,27,33)
InChIKeyBPEZFHQODUPVMF-UHFFFAOYSA-N
XLogP2.85
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione (CID 4907320) is 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione is O=C(C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
The InChIKey is BPEZFHQODUPVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-24(29-16-14-28(15-17-29)21-6-2-1-3-7-21)20-12-10-19(11-13-20)18-30-25(32)22-8-4-5-9-23(22)27-26(30)33/h1-9,19-20H,10-18H2,(H,27,33).
What are the key properties of 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione has a molecular weight of 446.55 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4907320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).