methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate

C30H30F3N5O6 — CID 11974139

IUPACmethyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCCCNC(=O)C(F)(F)F)c2cccc(NC(=O)c3cc(OCC(C)C)c4cccc(N)c4n3)c2n1
InChIInChI=1S/C30H30F3N5O6/c1-16(2)15-44-24-13-21(36-25-17(24)7-4-9-19(25)34)27(39)38-20-10-5-8-18-23(14-22(28(40)42-3)37-26(18)20)43-12-6-11-35-29(41)30(31,32)33/h4-5,7-10,13-14,16H,6,11-12,15,34H2,1-3H3,(H,35,41)(H,38,39)
InChIKeyASIWAZOODNASBL-UHFFFAOYSA-N
MW613.59 g/mol
LogP4.89
Rot. Bonds11

About methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate

methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate (PubChem CID 11974139) has the molecular formula C30H30F3N5O6 and a molecular weight of 613.59 g/mol. Its IUPAC name is methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate
PubChem CID11974139
Molecular FormulaC30H30F3N5O6
Molecular Weight613.59 g/mol
Exact Mass613.21
IUPAC Namemethyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCCCNC(=O)C(F)(F)F)c2cccc(NC(=O)c3cc(OCC(C)C)c4cccc(N)c4n3)c2n1
InChIInChI=1S/C30H30F3N5O6/c1-16(2)15-44-24-13-21(36-25-17(24)7-4-9-19(25)34)27(39)38-20-10-5-8-18-23(14-22(28(40)42-3)37-26(18)20)43-12-6-11-35-29(41)30(31,32)33/h4-5,7-10,13-14,16H,6,11-12,15,34H2,1-3H3,(H,35,41)(H,38,39)
InChIKeyASIWAZOODNASBL-UHFFFAOYSA-N
XLogP4.89
TPSA154.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.59
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Cr-3465
CID 71474171
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] quinoline-2-carboxylate
CID 2347318
N-[2-(2-methylphenoxy)ethyl]-2-quinolinecarboxamide
CID 2295236
Ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 10294407
6-Fluoro-4-methoxy-8-(4-methyl-1-piperazinyl)-N-[4-(4-morpholinyl)phenyl]-2-quinolinecarboxamide
CID 10299410
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
CID 22184796
Ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 22184814
Ethyl 4-[2-[(4-propoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 22184858
3,3,3-trifluoropropyl 4-[2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 25022583
N-[(3R)-2-oxooxolan-3-yl]-6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinoline-2-carboxamide
CID 118273952
Piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone
CID 122549604
N-[[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]methyl]quinoline-2-carboxamide
CID 71458516

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate?
The IUPAC name of methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate (CID 11974139) is methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate.
What is the SMILES notation for methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate?
The canonical SMILES for methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate is COC(=O)c1cc(OCCCNC(=O)C(F)(F)F)c2cccc(NC(=O)c3cc(OCC(C)C)c4cccc(N)c4n3)c2n1.
What is the InChIKey of methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate?
The InChIKey is ASIWAZOODNASBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O6/c1-16(2)15-44-24-13-21(36-25-17(24)7-4-9-19(25)34)27(39)38-20-10-5-8-18-23(14-22(28(40)42-3)37-26(18)20)43-12-6-11-35-29(41)30(31,32)33/h4-5,7-10,13-14,16H,6,11-12,15,34H2,1-3H3,(H,35,41)(H,38,39).
What are the key properties of methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate?
methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate has a molecular weight of 613.59 g/mol, XLogP of 4.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinoline-2-carboxylate is sourced from PubChem (CID 11974139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).