2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one

C28H31N5O2 — CID 89248063

IUPAC2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one
SMILESCN1CCN(C(=O)C2=CC(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)=CCC2)CC1
InChIInChI=1S/C28H31N5O2/c1-31-15-17-32(18-16-31)25(34)22-10-8-9-21(19-22)20-33-26(35)28(30-27(33)29,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-7,9,11-14,19H,8,10,15-18,20H2,1H3,(H2,29,30)
InChIKeyMLQBERNMCCCGIX-UHFFFAOYSA-N
MW469.59 g/mol
LogP2.51
Rot. Bonds5

About 2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one

2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one (PubChem CID 89248063) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one
PubChem CID89248063
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one
SMILESCN1CCN(C(=O)C2=CC(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)=CCC2)CC1
InChIInChI=1S/C28H31N5O2/c1-31-15-17-32(18-16-31)25(34)22-10-8-9-21(19-22)20-33-26(35)28(30-27(33)29,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-7,9,11-14,19H,8,10,15-18,20H2,1H3,(H2,29,30)
InChIKeyMLQBERNMCCCGIX-UHFFFAOYSA-N
XLogP2.51
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of 2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one (CID 89248063) is 2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one is CN1CCN(C(=O)C2=CC(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)=CCC2)CC1.
What is the InChIKey of 2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is MLQBERNMCCCGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-31-15-17-32(18-16-31)25(34)22-10-8-9-21(19-22)20-33-26(35)28(30-27(33)29,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-7,9,11-14,19H,8,10,15-18,20H2,1H3,(H2,29,30).
What are the key properties of 2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one?
2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 469.59 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 89248063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).