[(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate

C36H36F6N4O7 — CID 87748050

IUPAC[(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN[C@@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)c4ccccc4)c3CC)c2cc1OCC
InChIInChI=1S/C36H36F6N4O7/c1-4-22-21(17-44-27(19-52-33(48)35(37,38)39)31(20-11-8-7-9-12-20)53-34(49)36(40,41)42)13-10-14-25(22)46-30-23-15-28(50-5-2)29(51-6-3)16-26(23)45-18-24(30)32(43)47/h7-16,18,27,31,44H,4-6,17,19H2,1-3H3,(H2,43,47)(H,45,46)/t27-,31-/m0/s1
InChIKeyPUKGBOSZMJCLJB-DHIFEGFHSA-N
MW750.69 g/mol
LogP6.85
Rot. Bonds16

About [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate

[(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate (PubChem CID 87748050) has the molecular formula C36H36F6N4O7 and a molecular weight of 750.69 g/mol. Its IUPAC name is [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
PubChem CID87748050
Molecular FormulaC36H36F6N4O7
Molecular Weight750.69 g/mol
Exact Mass750.25
IUPAC Name[(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN[C@@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)c4ccccc4)c3CC)c2cc1OCC
InChIInChI=1S/C36H36F6N4O7/c1-4-22-21(17-44-27(19-52-33(48)35(37,38)39)31(20-11-8-7-9-12-20)53-34(49)36(40,41)42)13-10-14-25(22)46-30-23-15-28(50-5-2)29(51-6-3)16-26(23)45-18-24(30)32(43)47/h7-16,18,27,31,44H,4-6,17,19H2,1-3H3,(H2,43,47)(H,45,46)/t27-,31-/m0/s1
InChIKeyPUKGBOSZMJCLJB-DHIFEGFHSA-N
XLogP6.85
TPSA151.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.69
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide
CID 87747077
(3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87881435
4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87747825
4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
CID 69236334
6,7-diethoxy-4-[2-ethyl-3-[(2-hydroxyethylamino)methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]quinoline-3-carboxamide
CID 87881425
4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 159653069
6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87748288
6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide
CID 87746328
6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide
CID 174524743
4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide
CID 11581983
4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide
CID 174510827
4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide
CID 174510845

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate (CID 87748050) is [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN[C@@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)c4ccccc4)c3CC)c2cc1OCC.
What is the InChIKey of [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?
The InChIKey is PUKGBOSZMJCLJB-DHIFEGFHSA-N. The full InChI is InChI=1S/C36H36F6N4O7/c1-4-22-21(17-44-27(19-52-33(48)35(37,38)39)31(20-11-8-7-9-12-20)53-34(49)36(40,41)42)13-10-14-25(22)46-30-23-15-28(50-5-2)29(51-6-3)16-26(23)45-18-24(30)32(43)47/h7-16,18,27,31,44H,4-6,17,19H2,1-3H3,(H2,43,47)(H,45,46)/t27-,31-/m0/s1.
What are the key properties of [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?
[(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate has a molecular weight of 750.69 g/mol, XLogP of 6.85, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87748050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).