tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H23N3O2 — CID 177053071

IUPACtert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(-c3ccnc4cnccc34)cc2C1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)27-21(26)25-11-8-15-4-5-16(12-17(15)14-25)18-7-10-24-20-13-23-9-6-19(18)20/h4-7,9-10,12-13H,8,11,14H2,1-3H3
InChIKeyCFIQKHMYXWZBDP-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.59
Rot. Bonds1

About tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 177053071) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID177053071
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Nametert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(-c3ccnc4cnccc34)cc2C1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)27-21(26)25-11-8-15-4-5-16(12-17(15)14-25)18-7-10-24-20-13-23-9-6-19(18)20/h4-7,9-10,12-13H,8,11,14H2,1-3H3
InChIKeyCFIQKHMYXWZBDP-UHFFFAOYSA-N
XLogP4.59
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-(1,7-naphthyridin-4-yl)-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 3,4-dihydro-1H-pyrido[3,4-b][1,7]naphthyridine-2-carboxylate
CID 146330523
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58529670
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142040478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 177053071) is tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(-c3ccnc4cnccc34)cc2C1.
What is the InChIKey of tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CFIQKHMYXWZBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(2,3)27-21(26)25-11-8-15-4-5-16(12-17(15)14-25)18-7-10-24-20-13-23-9-6-19(18)20/h4-7,9-10,12-13H,8,11,14H2,1-3H3.
What are the key properties of tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 177053071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).