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

C27H28N4O5 — CID 67582302

IUPACbenzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate
SMILESCC(=O)OC1C=CC(Oc2nc(N3CCN(C(=O)OCc4ccccc4)CC3)nc3ccccc23)C1
InChIInChI=1S/C27H28N4O5/c1-19(32)35-21-11-12-22(17-21)36-25-23-9-5-6-10-24(23)28-26(29-25)30-13-15-31(16-14-30)27(33)34-18-20-7-3-2-4-8-20/h2-12,21-22H,13-18H2,1H3
InChIKeyWEBGBQBHZGKORH-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.73
Rot. Bonds6

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

benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 67582302) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate
PubChem CID67582302
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Namebenzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate
SMILESCC(=O)OC1C=CC(Oc2nc(N3CCN(C(=O)OCc4ccccc4)CC3)nc3ccccc23)C1
InChIInChI=1S/C27H28N4O5/c1-19(32)35-21-11-12-22(17-21)36-25-23-9-5-6-10-24(23)28-26(29-25)30-13-15-31(16-14-30)27(33)34-18-20-7-3-2-4-8-20/h2-12,21-22H,13-18H2,1H3
InChIKeyWEBGBQBHZGKORH-UHFFFAOYSA-N
XLogP3.73
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate
CID 67754127
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
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl piperidine-1-carboxylate
CID 158057698
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556
(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 124650170
benzyl 4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboxylate
CID 133397587
ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate
CID 71691224
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate (CID 67582302) is benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate is CC(=O)OC1C=CC(Oc2nc(N3CCN(C(=O)OCc4ccccc4)CC3)nc3ccccc23)C1.
What is the InChIKey of benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is WEBGBQBHZGKORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-19(32)35-21-11-12-22(17-21)36-25-23-9-5-6-10-24(23)28-26(29-25)30-13-15-31(16-14-30)27(33)34-18-20-7-3-2-4-8-20/h2-12,21-22H,13-18H2,1H3.
What are the key properties of benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate?
benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67582302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).