methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate

C29H35F3N6O3 — CID 143146591

IUPACmethyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
SMILESCCCN(CCC)c1ncccc1CNC(=O)C(=C\CN)/N=C(\OC)c1ccc(OC)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C29H35F3N6O3/c1-5-16-38(17-6-2)26-19(8-7-15-34-26)18-35-27(39)22(13-14-33)36-28(41-4)21-9-11-23(40-3)25-20(21)10-12-24(37-25)29(30,31)32/h7-13,15H,5-6,14,16-18,33H2,1-4H3,(H,35,39)/b22-13+,36-28-
InChIKeyOZLABTWNFWQHAM-DQCVRXBVSA-N
MW572.63 g/mol
LogP4.84
Rot. Bonds12

About methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate

methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate (PubChem CID 143146591) has the molecular formula C29H35F3N6O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate.

Molecular Properties

Compound Namemethyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
PubChem CID143146591
Molecular FormulaC29H35F3N6O3
Molecular Weight572.63 g/mol
Exact Mass572.27
IUPAC Namemethyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
SMILESCCCN(CCC)c1ncccc1CNC(=O)C(=C\CN)/N=C(\OC)c1ccc(OC)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C29H35F3N6O3/c1-5-16-38(17-6-2)26-19(8-7-15-34-26)18-35-27(39)22(13-14-33)36-28(41-4)21-9-11-23(40-3)25-20(21)10-12-24(37-25)29(30,31)32/h7-13,15H,5-6,14,16-18,33H2,1-4H3,(H,35,39)/b22-13+,36-28-
InChIKeyOZLABTWNFWQHAM-DQCVRXBVSA-N
XLogP4.84
TPSA114.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
CID 143146723
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]propan-1-one
CID 59336016
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-2-methylpropan-1-one
CID 70886528
3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
CID 70330034
ethane;5-ethyl-8-methoxy-2-(trifluoromethyl)quinoline
CID 143627563
5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 70329482
N-(1-hydroxy-3-methyl-2-pyridinylidene)-8-methoxy-2-(trifluoromethyl)quinoline-5-carboxamide
CID 54564615
8-methoxy-N-(3-methyl-4-pyridinyl)-2-(trifluoromethyl)quinoline-5-carboxamide
CID 90858088
ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate
CID 70827637
N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 141165278
2-[[3-(aminomethyl)-2-pyridinyl]-propylamino]-N,N-dimethylacetamide
CID 54985030
2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 86679945

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The IUPAC name of methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate (CID 143146591) is methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate.
What is the SMILES notation for methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The canonical SMILES for methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate is CCCN(CCC)c1ncccc1CNC(=O)C(=C\CN)/N=C(\OC)c1ccc(OC)c2nc(C(F)(F)F)ccc12.
What is the InChIKey of methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The InChIKey is OZLABTWNFWQHAM-DQCVRXBVSA-N. The full InChI is InChI=1S/C29H35F3N6O3/c1-5-16-38(17-6-2)26-19(8-7-15-34-26)18-35-27(39)22(13-14-33)36-28(41-4)21-9-11-23(40-3)25-20(21)10-12-24(37-25)29(30,31)32/h7-13,15H,5-6,14,16-18,33H2,1-4H3,(H,35,39)/b22-13+,36-28-.
What are the key properties of methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate has a molecular weight of 572.63 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate is sourced from PubChem (CID 143146591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).