tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

C30H33FN6O3 — CID 172532762

IUPACtert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCc1cn(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1
InChIInChI=1S/C30H33FN6O3/c1-19-8-6-9-21-13-14-32-27(26(19)21)37(23-10-7-15-35(18-23)29(39)40-30(3,4)5)28(38)24-12-11-22(16-25(24)31)36-17-20(2)33-34-36/h6,8-9,11-14,16-17,23H,7,10,15,18H2,1-5H3/t23-/m1/s1
InChIKeyUGOIGUMRUTYUAB-HSZRJFAPSA-N
MW544.63 g/mol
LogP5.62
Rot. Bonds4

About tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (PubChem CID 172532762) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
PubChem CID172532762
Molecular FormulaC30H33FN6O3
Molecular Weight544.63 g/mol
Exact Mass544.26
IUPAC Nametert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCc1cn(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1
InChIInChI=1S/C30H33FN6O3/c1-19-8-6-9-21-13-14-32-27(26(19)21)37(23-10-7-15-35(18-23)29(39)40-30(3,4)5)28(38)24-12-11-22(16-25(24)31)36-17-20(2)33-34-36/h6,8-9,11-14,16-17,23H,7,10,15,18H2,1-5H3/t23-/m1/s1
InChIKeyUGOIGUMRUTYUAB-HSZRJFAPSA-N
XLogP5.62
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532993
tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532080
tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172531896
tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532357
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533469
(E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid
CID 172531899
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-[(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]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 172533100
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-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-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532563

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (CID 172532762) is tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is Cc1cn(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1.
What is the InChIKey of tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The InChIKey is UGOIGUMRUTYUAB-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-19-8-6-9-21-13-14-32-27(26(19)21)37(23-10-7-15-35(18-23)29(39)40-30(3,4)5)28(38)24-12-11-22(16-25(24)31)36-17-20(2)33-34-36/h6,8-9,11-14,16-17,23H,7,10,15,18H2,1-5H3/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 544.63 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172532762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).