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

C28H32FN3O4 — CID 172533396

IUPACtert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(CO)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C28H32FN3O4/c1-18-7-5-8-20-12-13-30-25(24(18)20)32(26(34)22-11-10-19(17-33)15-23(22)29)21-9-6-14-31(16-21)27(35)36-28(2,3)4/h5,7-8,10-13,15,21,33H,6,9,14,16-17H2,1-4H3/t21-/m1/s1
InChIKeyFAAXJPQTAAMLTD-OAQYLSRUSA-N
MW493.58 g/mol
LogP5.22
Rot. Bonds4

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

tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (PubChem CID 172533396) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
PubChem CID172533396
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Nametert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(CO)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C28H32FN3O4/c1-18-7-5-8-20-12-13-30-25(24(18)20)32(26(34)22-11-10-19(17-33)15-23(22)29)21-9-6-14-31(16-21)27(35)36-28(2,3)4/h5,7-8,10-13,15,21,33H,6,9,14,16-17H2,1-4H3/t21-/m1/s1
InChIKeyFAAXJPQTAAMLTD-OAQYLSRUSA-N
XLogP5.22
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (CID 172533396) is tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is Cc1cccc2ccnc(N(C(=O)c3ccc(CO)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The InChIKey is FAAXJPQTAAMLTD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-18-7-5-8-20-12-13-30-25(24(18)20)32(26(34)22-11-10-19(17-33)15-23(22)29)21-9-6-14-31(16-21)27(35)36-28(2,3)4/h5,7-8,10-13,15,21,33H,6,9,14,16-17H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-fluoro-4-(hydroxymethyl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172533396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).