methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate

C58H58F12N6O4 — CID 126693131

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate
SMILESCCN(CC1CCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC1CC1CN(CC1CC1)c1nc2c(C)cccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C58H58F12N6O4/c1-4-73(26-35-10-8-11-35)51-42(21-39-12-5-6-14-49(39)71-51)32-76(29-38-19-47(57(65,66)67)25-48(20-38)58(68,69)70)54(78)80-33-44-23-41(44)30-74(27-36-15-16-36)52-43(22-40-13-7-9-34(2)50(40)72-52)31-75(53(77)79-3)28-37-17-45(55(59,60)61)24-46(18-37)56(62,63)64/h5-7,9,12-14,17-22,24-25,35-36,41,44H,4,8,10-11,15-16,23,26-33H2,1-3H3
InChIKeyLYYBQZJVAOYYKQ-UHFFFAOYSA-N
MW1131.12 g/mol
LogP15.25
Rot. Bonds19

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate (PubChem CID 126693131) has the molecular formula C58H58F12N6O4 and a molecular weight of 1131.12 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate
PubChem CID126693131
Molecular FormulaC58H58F12N6O4
Molecular Weight1131.12 g/mol
Exact Mass1130.43
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate
SMILESCCN(CC1CCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC1CC1CN(CC1CC1)c1nc2c(C)cccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C58H58F12N6O4/c1-4-73(26-35-10-8-11-35)51-42(21-39-12-5-6-14-49(39)71-51)32-76(29-38-19-47(57(65,66)67)25-48(20-38)58(68,69)70)54(78)80-33-44-23-41(44)30-74(27-36-15-16-36)52-43(22-40-13-7-9-34(2)50(40)72-52)31-75(53(77)79-3)28-37-17-45(55(59,60)61)24-46(18-37)56(62,63)64/h5-7,9,12-14,17-22,24-25,35-36,41,44H,4,8,10-11,15-16,23,26-33H2,1-3H3
InChIKeyLYYBQZJVAOYYKQ-UHFFFAOYSA-N
XLogP15.25
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.12
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate 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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate (CID 126693131) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate is CCN(CC1CCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC1CC1CN(CC1CC1)c1nc2c(C)cccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate?
The InChIKey is LYYBQZJVAOYYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58F12N6O4/c1-4-73(26-35-10-8-11-35)51-42(21-39-12-5-6-14-49(39)71-51)32-76(29-38-19-47(57(65,66)67)25-48(20-38)58(68,69)70)54(78)80-33-44-23-41(44)30-74(27-36-15-16-36)52-43(22-40-13-7-9-34(2)50(40)72-52)31-75(53(77)79-3)28-37-17-45(55(59,60)61)24-46(18-37)56(62,63)64/h5-7,9,12-14,17-22,24-25,35-36,41,44H,4,8,10-11,15-16,23,26-33H2,1-3H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate has a molecular weight of 1131.12 g/mol, XLogP of 15.25, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamoyl]oxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 126693131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).