[3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate

C33H32ClFN4O9 — CID 139415303

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(Cl)c5)CC4)cc3F)ccnc2cc1OC(N)C(=O)OCC(CO)CO
InChIInChI=1S/C33H32ClFN4O9/c1-45-27-13-22-24(14-28(27)48-29(36)30(42)46-17-18(15-40)16-41)37-10-7-25(22)47-26-6-5-21(12-23(26)35)39-32(44)33(8-9-33)31(43)38-20-4-2-3-19(34)11-20/h2-7,10-14,18,29,40-41H,8-9,15-17,36H2,1H3,(H,38,43)(H,39,44)
InChIKeyJGVBCMHPHCHQML-UHFFFAOYSA-N
MW683.09 g/mol
LogP3.99
Rot. Bonds14

About [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate

[3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate (PubChem CID 139415303) has the molecular formula C33H32ClFN4O9 and a molecular weight of 683.09 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate
PubChem CID139415303
Molecular FormulaC33H32ClFN4O9
Molecular Weight683.09 g/mol
Exact Mass682.18
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(Cl)c5)CC4)cc3F)ccnc2cc1OC(N)C(=O)OCC(CO)CO
InChIInChI=1S/C33H32ClFN4O9/c1-45-27-13-22-24(14-28(27)48-29(36)30(42)46-17-18(15-40)16-41)37-10-7-25(22)47-26-6-5-21(12-23(26)35)39-32(44)33(8-9-33)31(43)38-20-4-2-3-19(34)11-20/h2-7,10-14,18,29,40-41H,8-9,15-17,36H2,1H3,(H,38,43)(H,39,44)
InChIKeyJGVBCMHPHCHQML-UHFFFAOYSA-N
XLogP3.99
TPSA191.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.09
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

potassium;3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoic acid;hydride
CID 175042660
potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate
CID 139415300
lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate
CID 139415422
[3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate
CID 175042665
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluoro-3-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90435587
1-N'-[3-fluoro-4-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433
potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
CID 139415241
1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 71106026
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71465577
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
sodium;4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;hydride
CID 175043268

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate (CID 139415303) is [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(Cl)c5)CC4)cc3F)ccnc2cc1OC(N)C(=O)OCC(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate?
The InChIKey is JGVBCMHPHCHQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN4O9/c1-45-27-13-22-24(14-28(27)48-29(36)30(42)46-17-18(15-40)16-41)37-10-7-25(22)47-26-6-5-21(12-23(26)35)39-32(44)33(8-9-33)31(43)38-20-4-2-3-19(34)11-20/h2-7,10-14,18,29,40-41H,8-9,15-17,36H2,1H3,(H,38,43)(H,39,44).
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate?
[3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate has a molecular weight of 683.09 g/mol, XLogP of 3.99, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)propyl] 2-amino-2-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyacetate is sourced from PubChem (CID 139415303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).