tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate

C27H33FN4O2 — CID 167352248

IUPACtert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCc1cccc(F)c1-c1cc(N2CCC[C@@H](N(C)C(=O)OC(C)(C)C)C2)c2cc(N)ncc2c1
InChIInChI=1S/C27H33FN4O2/c1-17-8-6-10-22(28)25(17)18-12-19-15-30-24(29)14-21(19)23(13-18)32-11-7-9-20(16-32)31(5)26(33)34-27(2,3)4/h6,8,10,12-15,20H,7,9,11,16H2,1-5H3,(H2,29,30)/t20-/m1/s1
InChIKeyVWKUCVFLMBWNOG-HXUWFJFHSA-N
MW464.59 g/mol
LogP5.77
Rot. Bonds3

About tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 167352248) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate
PubChem CID167352248
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Nametert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCc1cccc(F)c1-c1cc(N2CCC[C@@H](N(C)C(=O)OC(C)(C)C)C2)c2cc(N)ncc2c1
InChIInChI=1S/C27H33FN4O2/c1-17-8-6-10-22(28)25(17)18-12-19-15-30-24(29)14-21(19)23(13-18)32-11-7-9-20(16-32)31(5)26(33)34-27(2,3)4/h6,8,10,12-15,20H,7,9,11,16H2,1-5H3,(H2,29,30)/t20-/m1/s1
InChIKeyVWKUCVFLMBWNOG-HXUWFJFHSA-N
XLogP5.77
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate (CID 167352248) is tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate is Cc1cccc(F)c1-c1cc(N2CCC[C@@H](N(C)C(=O)OC(C)(C)C)C2)c2cc(N)ncc2c1.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is VWKUCVFLMBWNOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-17-8-6-10-22(28)25(17)18-12-19-15-30-24(29)14-21(19)23(13-18)32-11-7-9-20(16-32)31(5)26(33)34-27(2,3)4/h6,8,10,12-15,20H,7,9,11,16H2,1-5H3,(H2,29,30)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 464.59 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 167352248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).