tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

C21H28FN3O3 — CID 172533258

IUPACtert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCOc1cc(C)c2c(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nccc2c1F
InChIInChI=1S/C21H28FN3O3/c1-13-11-16(27-5)18(22)15-8-9-23-19(17(13)15)24-14-7-6-10-25(12-14)20(26)28-21(2,3)4/h8-9,11,14H,6-7,10,12H2,1-5H3,(H,23,24)/t14-/m1/s1
InChIKeyCPMLSQSYHGAZHN-CQSZACIVSA-N
MW389.47 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (PubChem CID 172533258) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
PubChem CID172533258
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Nametert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCOc1cc(C)c2c(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nccc2c1F
InChIInChI=1S/C21H28FN3O3/c1-13-11-16(27-5)18(22)15-8-9-23-19(17(13)15)24-14-7-6-10-25(12-14)20(26)28-21(2,3)4/h8-9,11,14H,6-7,10,12H2,1-5H3,(H,23,24)/t14-/m1/s1
InChIKeyCPMLSQSYHGAZHN-CQSZACIVSA-N
XLogP4.50
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151316
tert-butyl (3R)-3-[(2-bromothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate
CID 172532235
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151367
tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151209
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151393
tert-butyl (3R)-3-[[1-(4-bromo-2-methoxyphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151271
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (CID 172533258) is tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is COc1cc(C)c2c(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nccc2c1F.
What is the InChIKey of tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The InChIKey is CPMLSQSYHGAZHN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-13-11-16(27-5)18(22)15-8-9-23-19(17(13)15)24-14-7-6-10-25(12-14)20(26)28-21(2,3)4/h8-9,11,14H,6-7,10,12H2,1-5H3,(H,23,24)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172533258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).