[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate

C35H36FN5O6 — CID 142610242

IUPAC[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC(=O)N1[C@H](C)CN(C)C[C@@H]1C
InChIInChI=1S/C35H36FN5O6/c1-21-19-40(3)20-22(2)41(21)34(44)47-31-17-27-28(18-30(31)45-4)37-16-13-29(27)46-26-11-9-25(10-12-26)39-33(43)35(14-15-35)32(42)38-24-7-5-23(36)6-8-24/h5-13,16-18,21-22H,14-15,19-20H2,1-4H3,(H,38,42)(H,39,43)/t21-,22+
InChIKeyITVOIKPPURPYDA-SZPZYZBQSA-N
MW641.70 g/mol
LogP6.06
Rot. Bonds8

About [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate

[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate (PubChem CID 142610242) has the molecular formula C35H36FN5O6 and a molecular weight of 641.70 g/mol. Its IUPAC name is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate
PubChem CID142610242
Molecular FormulaC35H36FN5O6
Molecular Weight641.70 g/mol
Exact Mass641.26
IUPAC Name[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC(=O)N1[C@H](C)CN(C)C[C@@H]1C
InChIInChI=1S/C35H36FN5O6/c1-21-19-40(3)20-22(2)41(21)34(44)47-31-17-27-28(18-30(31)45-4)37-16-13-29(27)46-26-11-9-25(10-12-26)39-33(43)35(14-15-35)32(42)38-24-7-5-23(36)6-8-24/h5-13,16-18,21-22H,14-15,19-20H2,1-4H3,(H,38,42)(H,39,43)/t21-,22+
InChIKeyITVOIKPPURPYDA-SZPZYZBQSA-N
XLogP6.06
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate
CID 142610239
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate
CID 142610263
1-N-[4-[7-[(2-chloroacetyl)amino]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172510100
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate
CID 142610249
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-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369022
1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465781
bis(1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide);(2S)-2-hydroxybutanedioic acid
CID 86566815
1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71466000

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate?
The IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate (CID 142610242) is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate?
The canonical SMILES for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC(=O)N1[C@H](C)CN(C)C[C@@H]1C.
What is the InChIKey of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate?
The InChIKey is ITVOIKPPURPYDA-SZPZYZBQSA-N. The full InChI is InChI=1S/C35H36FN5O6/c1-21-19-40(3)20-22(2)41(21)34(44)47-31-17-27-28(18-30(31)45-4)37-16-13-29(27)46-26-11-9-25(10-12-26)39-33(43)35(14-15-35)32(42)38-24-7-5-23(36)6-8-24/h5-13,16-18,21-22H,14-15,19-20H2,1-4H3,(H,38,42)(H,39,43)/t21-,22+.
What are the key properties of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate?
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate has a molecular weight of 641.70 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate is sourced from PubChem (CID 142610242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).