tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate

C29H37N3O5 — CID 143687901

IUPACtert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate
SMILESCCOCCn1c(=O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C29H37N3O5/c1-5-35-18-17-32-26-20-25(36-24-9-7-6-8-10-24)12-11-22(26)19-23(27(32)33)21-30-13-15-31(16-14-30)28(34)37-29(2,3)4/h6-12,19-20H,5,13-18,21H2,1-4H3
InChIKeySYKVPYSSYIEHKX-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 143687901) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID143687901
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Nametert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate
SMILESCCOCCn1c(=O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C29H37N3O5/c1-5-35-18-17-32-26-20-25(36-24-9-7-6-8-10-24)12-11-22(26)19-23(27(32)33)21-30-13-15-31(16-14-30)28(34)37-29(2,3)4/h6-12,19-20H,5,13-18,21H2,1-4H3
InChIKeySYKVPYSSYIEHKX-UHFFFAOYSA-N
XLogP4.88
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
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CID 143725332
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
CID 172647948
1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate
CID 22893201
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CID 140993282
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 142715845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate (CID 143687901) is tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate is CCOCCn1c(=O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SYKVPYSSYIEHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-5-35-18-17-32-26-20-25(36-24-9-7-6-8-10-24)12-11-22(26)19-23(27(32)33)21-30-13-15-31(16-14-30)28(34)37-29(2,3)4/h6-12,19-20H,5,13-18,21H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(2-ethoxyethyl)-2-oxo-7-phenoxyquinolin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 143687901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).