tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C28H32ClN5O7 — CID 137279916

IUPACtert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCOc1cc2nccc(Oc3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C28H32ClN5O7/c1-27(2,3)40-25(36)33-24(34-26(37)41-28(4,5)6)32-19-9-8-15(12-18(19)29)39-21-10-11-31-20-14-22(38-7)17(23(30)35)13-16(20)21/h8-14H,1-7H3,(H2,30,35)(H2,32,33,34,36,37)
InChIKeyVJQLPWNDILKHKZ-UHFFFAOYSA-N
MW586.05 g/mol
LogP5.82
Rot. Bonds5

About tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 137279916) has the molecular formula C28H32ClN5O7 and a molecular weight of 586.05 g/mol. Its IUPAC name is tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID137279916
Molecular FormulaC28H32ClN5O7
Molecular Weight586.05 g/mol
Exact Mass585.20
IUPAC Nametert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCOc1cc2nccc(Oc3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C28H32ClN5O7/c1-27(2,3)40-25(36)33-24(34-26(37)41-28(4,5)6)32-19-9-8-15(12-18(19)29)39-21-10-11-31-20-14-22(38-7)17(23(30)35)13-16(20)21/h8-14H,1-7H3,(H2,30,35)(H2,32,33,34,36,37)
InChIKeyVJQLPWNDILKHKZ-UHFFFAOYSA-N
XLogP5.82
TPSA163.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.05
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Related Compounds

phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
4-(3-chlorophenoxy)-7-methoxyquinoline-6-carboxamide
CID 141404312
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-[4-[3-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-2-oxopropyl]-3-chlorophenoxy]-7-methylquinoline-6-carboxamide
CID 157234662
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
4-[4-amino-3-(trifluoromethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936372
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333929
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 137279916) is tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is COc1cc2nccc(Oc3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is VJQLPWNDILKHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O7/c1-27(2,3)40-25(36)33-24(34-26(37)41-28(4,5)6)32-19-9-8-15(12-18(19)29)39-21-10-11-31-20-14-22(38-7)17(23(30)35)13-16(20)21/h8-14H,1-7H3,(H2,30,35)(H2,32,33,34,36,37).
What are the key properties of tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 586.05 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 137279916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).