tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate

C29H36F3N3O5 — CID 69411664

IUPACtert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate
SMILESCOc1cc(NC(C)CCCNC(=O)OC(C)(C)C)c2c(OC)ncc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O5/c1-17-16-34-26(38-7)24-21(35-18(2)10-9-13-33-27(36)40-28(3,4)5)15-22(37-6)25(23(17)24)39-20-12-8-11-19(14-20)29(30,31)32/h8,11-12,14-16,18,35H,9-10,13H2,1-7H3,(H,33,36)
InChIKeyCHVWJPCHACYTIO-UHFFFAOYSA-N
MW563.62 g/mol
LogP7.48
Rot. Bonds10

About tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate

tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate (PubChem CID 69411664) has the molecular formula C29H36F3N3O5 and a molecular weight of 563.62 g/mol. Its IUPAC name is tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate
PubChem CID69411664
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Nametert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate
SMILESCOc1cc(NC(C)CCCNC(=O)OC(C)(C)C)c2c(OC)ncc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O5/c1-17-16-34-26(38-7)24-21(35-18(2)10-9-13-33-27(36)40-28(3,4)5)15-22(37-6)25(23(17)24)39-20-12-8-11-19(14-20)29(30,31)32/h8,11-12,14-16,18,35H,9-10,13H2,1-7H3,(H,33,36)
InChIKeyCHVWJPCHACYTIO-UHFFFAOYSA-N
XLogP7.48
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate
CID 50992867
1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-amine
CID 69439162
butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 154731824
4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 25224474
4-N-[6-methoxy-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 12827754
4-N-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]hexane-1,4-diamine
CID 13268306
2,6-dimethoxy-4-[[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]methyl]phenol
CID 118707112
4-N-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]-1-N-[(3R)-3-ethyl-3-pent-4-en-2-ylperoxycyclohexyl]pentane-1,4-diamine
CID 155178527
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea
CID 18727366
[8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid
CID 158138121
tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate
CID 155271932

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate (CID 69411664) is tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate is COc1cc(NC(C)CCCNC(=O)OC(C)(C)C)c2c(OC)ncc(C)c2c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate?
The InChIKey is CHVWJPCHACYTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O5/c1-17-16-34-26(38-7)24-21(35-18(2)10-9-13-33-27(36)40-28(3,4)5)15-22(37-6)25(23(17)24)39-20-12-8-11-19(14-20)29(30,31)32/h8,11-12,14-16,18,35H,9-10,13H2,1-7H3,(H,33,36).
What are the key properties of tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate?
tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate has a molecular weight of 563.62 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate is sourced from PubChem (CID 69411664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).