tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H25NO4 — CID 175898780

IUPACtert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CCC1c2ccccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-12-11-13-7-5-6-8-14(13)15(19)9-10-16(20)22-4/h5-8,15H,9-12H2,1-4H3
InChIKeyNQUIILQMPFMAFP-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175898780) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID175898780
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CCC1c2ccccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-12-11-13-7-5-6-8-14(13)15(19)9-10-16(20)22-4/h5-8,15H,9-12H2,1-4H3
InChIKeyNQUIILQMPFMAFP-UHFFFAOYSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-(3-methoxy-3-oxopropyl)-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 (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284690
tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 56641069
tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284692
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121278958
tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
CID 102513493
tert-butyl 1-[3-(3-bromo-5-cyanophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898913
tert-butyl 1-[2,2,2-trichloroethoxycarbonyl-(2,2,2-trichloroethoxycarbonylamino)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 102161143
1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 21085640
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175898780) is tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)CCC1c2ccccc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NQUIILQMPFMAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-12-11-13-7-5-6-8-14(13)15(19)9-10-16(20)22-4/h5-8,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175898780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).