tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate

C31H34FN7O4 — CID 172532563

IUPACtert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
SMILESCNC(=O)c1ccc2c(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nccc2c1
InChIInChI=1S/C31H34FN7O4/c1-31(2,3)43-30(42)38-14-6-7-22(17-38)39(27-23-10-9-21(28(40)33-4)15-19(23)12-13-34-27)29(41)24-11-8-20(16-25(24)32)26-18-37(5)36-35-26/h8-13,15-16,18,22H,6-7,14,17H2,1-5H3,(H,33,40)/t22-/m1/s1
InChIKeyLNCKETVNMAPDRN-JOCHJYFZSA-N
MW587.66 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate (PubChem CID 172532563) has the molecular formula C31H34FN7O4 and a molecular weight of 587.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
PubChem CID172532563
Molecular FormulaC31H34FN7O4
Molecular Weight587.66 g/mol
Exact Mass587.27
IUPAC Nametert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
SMILESCNC(=O)c1ccc2c(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nccc2c1
InChIInChI=1S/C31H34FN7O4/c1-31(2,3)43-30(42)38-14-6-7-22(17-38)39(27-23-10-9-21(28(40)33-4)15-19(23)12-13-34-27)29(41)24-11-8-20(16-25(24)32)26-18-37(5)36-35-26/h8-13,15-16,18,22H,6-7,14,17H2,1-5H3,(H,33,40)/t22-/m1/s1
InChIKeyLNCKETVNMAPDRN-JOCHJYFZSA-N
XLogP4.58
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532222
tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172532198
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 172532018
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate
CID 172532371
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533469
1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid
CID 172533165
tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532080
tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533476
tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532856
tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 172533100
2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533507
tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532762

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate (CID 172532563) is tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate is CNC(=O)c1ccc2c(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nccc2c1.
What is the InChIKey of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is LNCKETVNMAPDRN-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H34FN7O4/c1-31(2,3)43-30(42)38-14-6-7-22(17-38)39(27-23-10-9-21(28(40)33-4)15-19(23)12-13-34-27)29(41)24-11-8-20(16-25(24)32)26-18-37(5)36-35-26/h8-13,15-16,18,22H,6-7,14,17H2,1-5H3,(H,33,40)/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 587.66 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172532563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).