benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate

C25H26N4O4 — CID 67754127

IUPACbenzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc(OC3C=CC(O)C3)c3ccccc3n2)CC1
InChIInChI=1S/C25H26N4O4/c30-19-10-11-20(16-19)33-23-21-8-4-5-9-22(21)26-24(27-23)28-12-14-29(15-13-28)25(31)32-17-18-6-2-1-3-7-18/h1-11,19-20,30H,12-17H2
InChIKeyTVGYGGAFYYBMMF-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.16
Rot. Bonds5

About benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate

benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 67754127) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate
PubChem CID67754127
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Namebenzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc(OC3C=CC(O)C3)c3ccccc3n2)CC1
InChIInChI=1S/C25H26N4O4/c30-19-10-11-20(16-19)33-23-21-8-4-5-9-22(21)26-24(27-23)28-12-14-29(15-13-28)25(31)32-17-18-6-2-1-3-7-18/h1-11,19-20,30H,12-17H2
InChIKeyTVGYGGAFYYBMMF-UHFFFAOYSA-N
XLogP3.16
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate
CID 67582302
benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate
CID 21309551
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboxylate
CID 133397587
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate (CID 67754127) is benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2nc(OC3C=CC(O)C3)c3ccccc3n2)CC1.
What is the InChIKey of benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is TVGYGGAFYYBMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-19-10-11-20(16-19)33-23-21-8-4-5-9-22(21)26-24(27-23)28-12-14-29(15-13-28)25(31)32-17-18-6-2-1-3-7-18/h1-11,19-20,30H,12-17H2.
What are the key properties of benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate?
benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67754127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).