tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H26ClF2N5O3 — CID 166928084

IUPACtert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1nnc(COc2ccc(Cl)c3c2C(CN)N(C(=O)OC(C)(C)C)CC3)c1C(F)F
InChIInChI=1S/C20H26ClF2N5O3/c1-20(2,3)31-19(29)28-8-7-11-12(21)5-6-15(16(11)14(28)9-24)30-10-13-17(18(22)23)27(4)26-25-13/h5-6,14,18H,7-10,24H2,1-4H3
InChIKeyIRDRGQUBENAXIL-UHFFFAOYSA-N
MW457.91 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 166928084) has the molecular formula C20H26ClF2N5O3 and a molecular weight of 457.91 g/mol. Its IUPAC name is tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID166928084
Molecular FormulaC20H26ClF2N5O3
Molecular Weight457.91 g/mol
Exact Mass457.17
IUPAC Nametert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1nnc(COc2ccc(Cl)c3c2C(CN)N(C(=O)OC(C)(C)C)CC3)c1C(F)F
InChIInChI=1S/C20H26ClF2N5O3/c1-20(2,3)31-19(29)28-8-7-11-12(21)5-6-15(16(11)14(28)9-24)30-10-13-17(18(22)23)27(4)26-25-13/h5-6,14,18H,7-10,24H2,1-4H3
InChIKeyIRDRGQUBENAXIL-UHFFFAOYSA-N
XLogP3.78
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156770428
1-[[(1S)-5-chloro-2-(cyclopentanecarbonyl)-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927858
1-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[3-(dihydroxymethyl)bicyclo[2.2.1]heptane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 170099302
1-[[(1S)-2-[(6S)-5-azaspiro[2.4]heptane-6-carbonyl]-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 166793229
(1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
CID 175598663
5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
CID 175927885
5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,2S,6S)-2-hydroxy-6-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
CID 175927969
tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 147757104
cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 166928466
methyl (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate
CID 156770380
cis-(1S,2R)-2-[5-chloro-8-[[1-cyclopropyl-5-(difluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 163563246
tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170245527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 166928084) is tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cn1nnc(COc2ccc(Cl)c3c2C(CN)N(C(=O)OC(C)(C)C)CC3)c1C(F)F.
What is the InChIKey of tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IRDRGQUBENAXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF2N5O3/c1-20(2,3)31-19(29)28-8-7-11-12(21)5-6-15(16(11)14(28)9-24)30-10-13-17(18(22)23)27(4)26-25-13/h5-6,14,18H,7-10,24H2,1-4H3.
What are the key properties of tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 457.91 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166928084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).