propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate

C36H40F6N4O2 — CID 86613817

IUPACpropan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate
SMILESCC(C)OC(=O)N1c2cc3c(nc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cnc4c(c2)CCCC4)C(C)C1C)CCCC3
InChIInChI=1S/C36H40F6N4O2/c1-20(2)48-34(47)46-22(4)21(3)33(32-31(46)16-25-10-6-8-12-30(25)44-32)45(28-15-24-9-5-7-11-29(24)43-18-28)19-23-13-26(35(37,38)39)17-27(14-23)36(40,41)42/h13-18,20-22,33H,5-12,19H2,1-4H3
InChIKeyRBSLKDOJYBQTCO-UHFFFAOYSA-N
MW674.73 g/mol
LogP9.41
Rot. Bonds5

About propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate

propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate (PubChem CID 86613817) has the molecular formula C36H40F6N4O2 and a molecular weight of 674.73 g/mol. Its IUPAC name is propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate
PubChem CID86613817
Molecular FormulaC36H40F6N4O2
Molecular Weight674.73 g/mol
Exact Mass674.31
IUPAC Namepropan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate
SMILESCC(C)OC(=O)N1c2cc3c(nc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cnc4c(c2)CCCC4)C(C)C1C)CCCC3
InChIInChI=1S/C36H40F6N4O2/c1-20(2)48-34(47)46-22(4)21(3)33(32-31(46)16-25-10-6-8-12-30(25)44-32)45(28-15-24-9-5-7-11-29(24)43-18-28)19-23-13-26(35(37,38)39)17-27(14-23)36(40,41)42/h13-18,20-22,33H,5-12,19H2,1-4H3
InChIKeyRBSLKDOJYBQTCO-UHFFFAOYSA-N
XLogP9.41
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.73
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate (CID 86613817) is propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate is CC(C)OC(=O)N1c2cc3c(nc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cnc4c(c2)CCCC4)C(C)C1C)CCCC3.
What is the InChIKey of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate?
The InChIKey is RBSLKDOJYBQTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F6N4O2/c1-20(2)48-34(47)46-22(4)21(3)33(32-31(46)16-25-10-6-8-12-30(25)44-32)45(28-15-24-9-5-7-11-29(24)43-18-28)19-23-13-26(35(37,38)39)17-27(14-23)36(40,41)42/h13-18,20-22,33H,5-12,19H2,1-4H3.
What are the key properties of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate?
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate has a molecular weight of 674.73 g/mol, XLogP of 9.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2,3-dimethyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate is sourced from PubChem (CID 86613817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).