6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane

C37H45F2N3O2 — CID 142941085

IUPAC6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane
SMILESC=C(c1cc(NCc2ccc(F)cc2F)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N(C)C(CC)CC.CCCCCC
InChIInChI=1S/C31H31F2N3O2.C6H14/c1-5-24(6-2)36(4)19(3)25-16-31(34-17-22-7-10-23(32)15-27(22)33)35-28-11-8-20(13-26(25)28)21-9-12-29-30(14-21)38-18-37-29;1-3-5-6-4-2/h7-16,24H,3,5-6,17-18H2,1-2,4H3,(H,34,35);3-6H2,1-2H3
InChIKeyLBIKCWYBACBHLH-UHFFFAOYSA-N
MW601.78 g/mol
LogP10.20
Rot. Bonds12

About 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane

6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane (PubChem CID 142941085) has the molecular formula C37H45F2N3O2 and a molecular weight of 601.78 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane
PubChem CID142941085
Molecular FormulaC37H45F2N3O2
Molecular Weight601.78 g/mol
Exact Mass601.35
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane
SMILESC=C(c1cc(NCc2ccc(F)cc2F)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N(C)C(CC)CC.CCCCCC
InChIInChI=1S/C31H31F2N3O2.C6H14/c1-5-24(6-2)36(4)19(3)25-16-31(34-17-22-7-10-23(32)15-27(22)33)35-28-11-8-20(13-26(25)28)21-9-12-29-30(14-21)38-18-37-29;1-3-5-6-4-2/h7-16,24H,3,5-6,17-18H2,1-2,4H3,(H,34,35);3-6H2,1-2H3
InChIKeyLBIKCWYBACBHLH-UHFFFAOYSA-N
XLogP10.20
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.78
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane (CID 142941085) is 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane is C=C(c1cc(NCc2ccc(F)cc2F)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N(C)C(CC)CC.CCCCCC.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane?
The InChIKey is LBIKCWYBACBHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O2.C6H14/c1-5-24(6-2)36(4)19(3)25-16-31(34-17-22-7-10-23(32)15-27(22)33)35-28-11-8-20(13-26(25)28)21-9-12-29-30(14-21)38-18-37-29;1-3-5-6-4-2/h7-16,24H,3,5-6,17-18H2,1-2,4H3,(H,34,35);3-6H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane?
6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane has a molecular weight of 601.78 g/mol, XLogP of 10.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]-4-[1-[methyl(pentan-3-yl)amino]ethenyl]quinolin-2-amine;hexane is sourced from PubChem (CID 142941085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).