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

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

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Related Compounds

tert-butyl N-methyl-N-[(3R)-1-quinoxalin-2-ylpiperidin-3-yl]carbamate
CID 97166923
ethyl 6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 86777154
tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 71648616
tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
CID 97166902
tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate
CID 86777153
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 140914655
tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate
CID 86331482
tert-butyl N-[(3R)-1-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate
CID 134512333
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 164518049
tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate
CID 162725298
tert-butyl N-[1-(4-amino-2-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 154070224

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).