tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate

C21H30N2O2 — CID 169113338

IUPACtert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(c2ccc3c(c2)CN(C)CC3)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N2O2/c1-15-6-9-19(23(13-15)20(24)25-21(2,3)4)17-8-7-16-10-11-22(5)14-18(16)12-17/h7-9,12,15H,6,10-11,13-14H2,1-5H3
InChIKeyGNHMFDBYQPNVBZ-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.29
Rot. Bonds1

About tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 169113338) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID169113338
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Nametert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(c2ccc3c(c2)CN(C)CC3)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N2O2/c1-15-6-9-19(23(13-15)20(24)25-21(2,3)4)17-8-7-16-10-11-22(5)14-18(16)12-17/h7-9,12,15H,6,10-11,13-14H2,1-5H3
InChIKeyGNHMFDBYQPNVBZ-UHFFFAOYSA-N
XLogP4.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114261
tert-butyl 3-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845
tert-butyl 3-methyl-6-(2-methylindazol-5-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 171618579
tert-butyl 3-methyl-6-[3-methyl-2-(1-methylpiperidin-4-yl)quinolin-7-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751588
tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164750948
tert-butyl (3S)-3-methyl-6-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964
tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752800
tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164750311
tert-butyl (3S)-3-methyl-6-[2-(1-methylpyrrolidin-3-yl)indazol-6-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 170083473
tert-butyl 3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751953
tert-butyl 3-methyl-6-(3-methylquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 169113338) is tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate is CC1CC=C(c2ccc3c(c2)CN(C)CC3)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GNHMFDBYQPNVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-15-6-9-19(23(13-15)20(24)25-21(2,3)4)17-8-7-16-10-11-22(5)14-18(16)12-17/h7-9,12,15H,6,10-11,13-14H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 169113338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).