methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate

C117H136F12N12O6S2 — CID 158618812

IUPACmethyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate
SMILESCCN(CC1CCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=S)SC.COC(=O)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2cccc(C)c2nc1N(CC1CC1)CC1CC1
InChIInChI=1S/C30H34F3N3O2.C30H36F3N3O2.C29H34F3N3S2.C28H32F3N3O2/c1-19-11-23(13-26(12-19)30(31,32)33)17-36(29(37)38-3)18-25-14-24-6-4-5-20(2)27(24)34-28(25)35(15-21-7-8-21)16-22-9-10-22;1-5-35(17-22-8-6-7-9-22)28-25(16-24-13-20(2)10-11-27(24)34-28)19-36(29(37)38-4)18-23-12-21(3)14-26(15-23)30(31,32)33;1-4-34(17-21-9-5-6-10-21)27-24(16-23-11-7-8-12-26(23)33-27)19-35(28(36)37-3)18-22-13-20(2)14-25(15-22)29(30,31)32;1-4-33(16-20-8-7-9-20)26-23(15-22-10-5-6-11-25(22)32-26)18-34(27(35)36-3)17-21-12-19(2)13-24(14-21)28(29,30)31/h4-6,11-14,21-22H,7-10,15-18H2,1-3H3;10-16,22H,5-9,17-19H2,1-4H3;7-8,11-16,21H,4-6,9-10,17-19H2,1-3H3;5-6,10-15,20H,4,7-9,16-18H2,1-3H3
InChIKeyHXSRPPIYVIOASK-UHFFFAOYSA-N
MW2098.56 g/mol
LogP30.11
Rot. Bonds33

About methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate

methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate (PubChem CID 158618812) has the molecular formula C117H136F12N12O6S2 and a molecular weight of 2098.56 g/mol. Its IUPAC name is methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate
PubChem CID158618812
Molecular FormulaC117H136F12N12O6S2
Molecular Weight2098.56 g/mol
Exact Mass2097.00
IUPAC Namemethyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate
SMILESCCN(CC1CCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=S)SC.COC(=O)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2cccc(C)c2nc1N(CC1CC1)CC1CC1
InChIInChI=1S/C30H34F3N3O2.C30H36F3N3O2.C29H34F3N3S2.C28H32F3N3O2/c1-19-11-23(13-26(12-19)30(31,32)33)17-36(29(37)38-3)18-25-14-24-6-4-5-20(2)27(24)34-28(25)35(15-21-7-8-21)16-22-9-10-22;1-5-35(17-22-8-6-7-9-22)28-25(16-24-13-20(2)10-11-27(24)34-28)19-36(29(37)38-4)18-23-12-21(3)14-26(15-23)30(31,32)33;1-4-34(17-21-9-5-6-10-21)27-24(16-23-11-7-8-12-26(23)33-27)19-35(28(36)37-3)18-22-13-20(2)14-25(15-22)29(30,31)32;1-4-33(16-20-8-7-9-20)26-23(15-22-10-5-6-11-25(22)32-26)18-34(27(35)36-3)17-21-12-19(2)13-24(14-21)28(29,30)31/h4-6,11-14,21-22H,7-10,15-18H2,1-3H3;10-16,22H,5-9,17-19H2,1-4H3;7-8,11-16,21H,4-6,9-10,17-19H2,1-3H3;5-6,10-15,20H,4,7-9,16-18H2,1-3H3
InChIKeyHXSRPPIYVIOASK-UHFFFAOYSA-N
XLogP30.11
TPSA156.38 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002098.56
LogP ≤ 530.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate 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 methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The IUPAC name of methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate (CID 158618812) is methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate.
What is the SMILES notation for methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The canonical SMILES for methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate is CCN(CC1CCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=S)SC.COC(=O)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2cccc(C)c2nc1N(CC1CC1)CC1CC1.
What is the InChIKey of methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The InChIKey is HXSRPPIYVIOASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O2.C30H36F3N3O2.C29H34F3N3S2.C28H32F3N3O2/c1-19-11-23(13-26(12-19)30(31,32)33)17-36(29(37)38-3)18-25-14-24-6-4-5-20(2)27(24)34-28(25)35(15-21-7-8-21)16-22-9-10-22;1-5-35(17-22-8-6-7-9-22)28-25(16-24-13-20(2)10-11-27(24)34-28)19-36(29(37)38-4)18-23-12-21(3)14-26(15-23)30(31,32)33;1-4-34(17-21-9-5-6-10-21)27-24(16-23-11-7-8-12-26(23)33-27)19-35(28(36)37-3)18-22-13-20(2)14-25(15-22)29(30,31)32;1-4-33(16-20-8-7-9-20)26-23(15-22-10-5-6-11-25(22)32-26)18-34(27(35)36-3)17-21-12-19(2)13-24(14-21)28(29,30)31/h4-6,11-14,21-22H,7-10,15-18H2,1-3H3;10-16,22H,5-9,17-19H2,1-4H3;7-8,11-16,21H,4-6,9-10,17-19H2,1-3H3;5-6,10-15,20H,4,7-9,16-18H2,1-3H3.
What are the key properties of methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate?
methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate has a molecular weight of 2098.56 g/mol, XLogP of 30.11, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate is sourced from PubChem (CID 158618812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).