methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

C30H31F6N3O2 — CID 11585052

IUPACmethyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2cccc(C)c2nc1N(CC1CC1)CC1CC1
InChIInChI=1S/C30H31F6N3O2/c1-18-4-3-5-22-12-23(27(37-26(18)22)38(14-19-6-7-19)15-20-8-9-20)17-39(28(40)41-2)16-21-10-24(29(31,32)33)13-25(11-21)30(34,35)36/h3-5,10-13,19-20H,6-9,14-17H2,1-2H3
InChIKeyZOXYUUHHWCTUMB-UHFFFAOYSA-N
MW579.59 g/mol
LogP7.98
Rot. Bonds9

About methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11585052) has the molecular formula C30H31F6N3O2 and a molecular weight of 579.59 g/mol. Its IUPAC name is methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11585052
Molecular FormulaC30H31F6N3O2
Molecular Weight579.59 g/mol
Exact Mass579.23
IUPAC Namemethyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2cccc(C)c2nc1N(CC1CC1)CC1CC1
InChIInChI=1S/C30H31F6N3O2/c1-18-4-3-5-22-12-23(27(37-26(18)22)38(14-19-6-7-19)15-20-8-9-20)17-39(28(40)41-2)16-21-10-24(29(31,32)33)13-25(11-21)30(34,35)36/h3-5,10-13,19-20H,6-9,14-17H2,1-2H3
InChIKeyZOXYUUHHWCTUMB-UHFFFAOYSA-N
XLogP7.98
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (CID 11585052) is methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)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-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is ZOXYUUHHWCTUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O2/c1-18-4-3-5-22-12-23(27(37-26(18)22)38(14-19-6-7-19)15-20-8-9-20)17-39(28(40)41-2)16-21-10-24(29(31,32)33)13-25(11-21)30(34,35)36/h3-5,10-13,19-20H,6-9,14-17H2,1-2H3.
What are the key properties of methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 579.59 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11585052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).