benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate

C30H34N4O5 — CID 21309551

IUPACbenzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc(O[C@H]3C=C[C@@H](OC4CCCCO4)C3)c3ccccc3n2)CC1
InChIInChI=1S/C30H34N4O5/c35-30(37-21-22-8-2-1-3-9-22)34-17-15-33(16-18-34)29-31-26-11-5-4-10-25(26)28(32-29)39-24-14-13-23(20-24)38-27-12-6-7-19-36-27/h1-5,8-11,13-14,23-24,27H,6-7,12,15-21H2/t23-,24+,27?/m1/s1
InChIKeyVLIBPLUJNLCZIR-AVPLEESXSA-N
MW530.63 g/mol
LogP4.71
Rot. Bonds7

About benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate

benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 21309551) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate
PubChem CID21309551
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Namebenzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc(O[C@H]3C=C[C@@H](OC4CCCCO4)C3)c3ccccc3n2)CC1
InChIInChI=1S/C30H34N4O5/c35-30(37-21-22-8-2-1-3-9-22)34-17-15-33(16-18-34)29-31-26-11-5-4-10-25(26)28(32-29)39-24-14-13-23(20-24)38-27-12-6-7-19-36-27/h1-5,8-11,13-14,23-24,27H,6-7,12,15-21H2/t23-,24+,27?/m1/s1
InChIKeyVLIBPLUJNLCZIR-AVPLEESXSA-N
XLogP4.71
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.71
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-(4-acetyloxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate
CID 67582302
benzyl 4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 58495700
benzyl 4-(oxolane-2-carbonyl)piperazine-1-carboxylate
CID 85064014
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
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-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate (CID 21309551) is benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2nc(O[C@H]3C=C[C@@H](OC4CCCCO4)C3)c3ccccc3n2)CC1.
What is the InChIKey of benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is VLIBPLUJNLCZIR-AVPLEESXSA-N. The full InChI is InChI=1S/C30H34N4O5/c35-30(37-21-22-8-2-1-3-9-22)34-17-15-33(16-18-34)29-31-26-11-5-4-10-25(26)28(32-29)39-24-14-13-23(20-24)38-27-12-6-7-19-36-27/h1-5,8-11,13-14,23-24,27H,6-7,12,15-21H2/t23-,24+,27?/m1/s1.
What are the key properties of benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate?
benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 21309551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).