ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate

C25H35N5O5 — CID 3471245

IUPACethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(CN3CCN(C(=O)OCC)CC3)c3cccnc3c2O)CC1
InChIInChI=1S/C25H35N5O5/c1-3-34-24(32)29-12-8-27(9-13-29)17-19-16-20(23(31)22-21(19)6-5-7-26-22)18-28-10-14-30(15-11-28)25(33)35-4-2/h5-7,16,31H,3-4,8-15,17-18H2,1-2H3
InChIKeyRALOKAOJUPBBFD-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.49
Rot. Bonds6

About ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 3471245) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
PubChem CID3471245
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Nameethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(CN3CCN(C(=O)OCC)CC3)c3cccnc3c2O)CC1
InChIInChI=1S/C25H35N5O5/c1-3-34-24(32)29-12-8-27(9-13-29)17-19-16-20(23(31)22-21(19)6-5-7-26-22)18-28-10-14-30(15-11-28)25(33)35-4-2/h5-7,16,31H,3-4,8-15,17-18H2,1-2H3
InChIKeyRALOKAOJUPBBFD-UHFFFAOYSA-N
XLogP2.49
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate
CID 3464193
5,7-bis(piperidin-1-ylmethyl)quinolin-8-ol
CID 3470863
5-(ethoxymethyl)-7-(piperidin-1-ylmethyl)quinolin-8-ol
CID 23604739
5-bromo-7-[(4-ethylpiperazin-1-yl)methyl]quinolin-8-ol
CID 18830094
5-methyl-7-(piperidin-1-ylmethyl)quinolin-8-ol
CID 23765907
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 107877724
ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate
CID 103600819
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-ol;dihydrochloride
CID 131888000
tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 46742371
5-chloro-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 716609
7-(morpholin-4-ylmethyl)-5-(propan-2-yloxymethyl)quinolin-8-ol
CID 23604749

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate (CID 3471245) is ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(CN3CCN(C(=O)OCC)CC3)c3cccnc3c2O)CC1.
What is the InChIKey of ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is RALOKAOJUPBBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-3-34-24(32)29-12-8-27(9-13-29)17-19-16-20(23(31)22-21(19)6-5-7-26-22)18-28-10-14-30(15-11-28)25(33)35-4-2/h5-7,16,31H,3-4,8-15,17-18H2,1-2H3.
What are the key properties of ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 3471245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).