tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate

C19H29N3O2 — CID 176915229

IUPACtert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cc3c(cn2)CCCC3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O2/c1-14-13-21(9-10-22(14)18(23)24-19(2,3)4)17-11-15-7-5-6-8-16(15)12-20-17/h11-12,14H,5-10,13H2,1-4H3/t14-/m1/s1
InChIKeyFTHJRRFJGBHZBF-CQSZACIVSA-N
MW331.46 g/mol
LogP3.41
Rot. Bonds1

About tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate

tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate (PubChem CID 176915229) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate
PubChem CID176915229
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Nametert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cc3c(cn2)CCCC3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O2/c1-14-13-21(9-10-22(14)18(23)24-19(2,3)4)17-11-15-7-5-6-8-16(15)12-20-17/h11-12,14H,5-10,13H2,1-4H3/t14-/m1/s1
InChIKeyFTHJRRFJGBHZBF-CQSZACIVSA-N
XLogP3.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

2-(4-Methylpyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 22605919
Tert-butyl 4-(1-(pyridin-2-yl)piperidin-4-yl)piperidine-1-carboxylate
CID 54587812
N-[2-(4-benzylpiperidin-1-yl)ethyl]-N-pyridin-2-ylpropanamide
CID 156782594
N-methyl-N-(4-methylphenyl)-4-(pyridin-2-yl)piperazine-1-carboxamide
CID 976952
2-acetyl-N-(4-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53523009
N-[2-(4-benzylpiperidin-1-yl)propyl]-N-pyridin-2-ylpropanamide
CID 166628747
[2-(3,4-Dihydro-2(1h)-isoquinolinyl)-4-pyridinyl]carbamic acid ethyl ester
CID 44380479
4,5,5-Trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493359
US9221802, Ref. Ex. 20
CID 53494446
US9221802, Ref. Ex. 72
CID 53494572
3-[5-[2-(3,4-Difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 53494573
US9221802, Ref. Ex. 79
CID 53494574

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate (CID 176915229) is tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate is C[C@@H]1CN(c2cc3c(cn2)CCCC3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate?
The InChIKey is FTHJRRFJGBHZBF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14-13-21(9-10-22(14)18(23)24-19(2,3)4)17-11-15-7-5-6-8-16(15)12-20-17/h11-12,14H,5-10,13H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate?
tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 176915229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).