tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H28N2O3 — CID 22335283

IUPACtert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CN3CCOCC3)cccc2C1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)21-8-7-17-15(5-4-6-16(17)14-21)13-20-9-11-23-12-10-20/h4-6H,7-14H2,1-3H3
InChIKeyAANQSXUWMFPUKS-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 22335283) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID22335283
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CN3CCOCC3)cccc2C1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)21-8-7-17-15(5-4-6-16(17)14-21)13-20-9-11-23-12-10-20/h4-6H,7-14H2,1-3H3
InChIKeyAANQSXUWMFPUKS-UHFFFAOYSA-N
XLogP2.81
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142805062
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251528
tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251517
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324699
tert-butyl 5-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164720580
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 22335283) is tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(CN3CCOCC3)cccc2C1.
What is the InChIKey of tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AANQSXUWMFPUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)21-8-7-17-15(5-4-6-16(17)14-21)13-20-9-11-23-12-10-20/h4-6H,7-14H2,1-3H3.
What are the key properties of tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 22335283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).