tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate

C39H44FN5O7 — CID 172509898

IUPACtert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1COCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H44FN5O7/c1-38(2,3)52-37(48)45-19-17-44(18-20-45)21-22-50-25-26-23-32-31(24-34(26)49-4)33(13-16-41-32)51-30-11-9-29(10-12-30)43-36(47)39(14-15-39)35(46)42-28-7-5-27(40)6-8-28/h5-13,16,23-24H,14-15,17-22,25H2,1-4H3,(H,42,46)(H,43,47)
InChIKeyAQWDGOYFFHSRTC-UHFFFAOYSA-N
MW713.81 g/mol
LogP6.60
Rot. Bonds12

About tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate (PubChem CID 172509898) has the molecular formula C39H44FN5O7 and a molecular weight of 713.81 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate
PubChem CID172509898
Molecular FormulaC39H44FN5O7
Molecular Weight713.81 g/mol
Exact Mass713.32
IUPAC Nametert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1COCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H44FN5O7/c1-38(2,3)52-37(48)45-19-17-44(18-20-45)21-22-50-25-26-23-32-31(24-34(26)49-4)33(13-16-41-32)51-30-11-9-29(10-12-30)43-36(47)39(14-15-39)35(46)42-28-7-5-27(40)6-8-28/h5-13,16,23-24H,14-15,17-22,25H2,1-4H3,(H,42,46)(H,43,47)
InChIKeyAQWDGOYFFHSRTC-UHFFFAOYSA-N
XLogP6.60
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.81
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate
CID 172509860
tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate
CID 172510408
1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 172509938
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 90315211
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172509919
1-N-[4-[7-[(2-chloroacetyl)amino]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172510100
1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71466000
1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465938
1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465781
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
bis(1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide);(2S)-2-hydroxybutanedioic acid
CID 86566815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate (CID 172509898) is tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1COCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is AQWDGOYFFHSRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN5O7/c1-38(2,3)52-37(48)45-19-17-44(18-20-45)21-22-50-25-26-23-32-31(24-34(26)49-4)33(13-16-41-32)51-30-11-9-29(10-12-30)43-36(47)39(14-15-39)35(46)42-28-7-5-27(40)6-8-28/h5-13,16,23-24H,14-15,17-22,25H2,1-4H3,(H,42,46)(H,43,47).
What are the key properties of tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 713.81 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]methoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 172509898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).