tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane

C35H46N4O2 — CID 142811171

IUPACtert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane
SMILESCC.CCc1ccc2nc3c(cc2c1)CN(C(=O)OC(C)(C)C)CC3.Cc1ccc2nc3c(cc2c1)CN(C)CC3
InChIInChI=1S/C19H24N2O2.C14H16N2.C2H6/c1-5-13-6-7-16-14(10-13)11-15-12-21(9-8-17(15)20-16)18(22)23-19(2,3)4;1-10-3-4-13-11(7-10)8-12-9-16(2)6-5-14(12)15-13;1-2/h6-7,10-11H,5,8-9,12H2,1-4H3;3-4,7-8H,5-6,9H2,1-2H3;1-2H3
InChIKeyJQDJIIFZGCWTFQ-UHFFFAOYSA-N
MW554.78 g/mol
LogP7.65
Rot. Bonds1

About tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane

tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane (PubChem CID 142811171) has the molecular formula C35H46N4O2 and a molecular weight of 554.78 g/mol. Its IUPAC name is tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane.

Molecular Properties

Compound Nametert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane
PubChem CID142811171
Molecular FormulaC35H46N4O2
Molecular Weight554.78 g/mol
Exact Mass554.36
IUPAC Nametert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane
SMILESCC.CCc1ccc2nc3c(cc2c1)CN(C(=O)OC(C)(C)C)CC3.Cc1ccc2nc3c(cc2c1)CN(C)CC3
InChIInChI=1S/C19H24N2O2.C14H16N2.C2H6/c1-5-13-6-7-16-14(10-13)11-15-12-21(9-8-17(15)20-16)18(22)23-19(2,3)4;1-10-3-4-13-11(7-10)8-12-9-16(2)6-5-14(12)15-13;1-2/h6-7,10-11H,5,8-9,12H2,1-4H3;3-4,7-8H,5-6,9H2,1-2H3;1-2H3
InChIKeyJQDJIIFZGCWTFQ-UHFFFAOYSA-N
XLogP7.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane 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

2-methoxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 167476434
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
ethyl 2-amino-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate
CID 54595310
ethyl 2-tert-butyl-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate
CID 116533769
tert-butyl 3,4-dihydro-1H-pyrido[3,4-b][1,7]naphthyridine-2-carboxylate
CID 146330523
tert-butyl 3-ethyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;carbon dioxide
CID 160686710
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836
2-ethyl-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 116532966
tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
2-methyl-3,4-dihydro-1H-pyrido[4,3-b][1,6]naphthyridine
CID 4245605

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane?
The IUPAC name of tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane (CID 142811171) is tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane.
What is the SMILES notation for tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane?
The canonical SMILES for tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane is CC.CCc1ccc2nc3c(cc2c1)CN(C(=O)OC(C)(C)C)CC3.Cc1ccc2nc3c(cc2c1)CN(C)CC3.
What is the InChIKey of tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane?
The InChIKey is JQDJIIFZGCWTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C14H16N2.C2H6/c1-5-13-6-7-16-14(10-13)11-15-12-21(9-8-17(15)20-16)18(22)23-19(2,3)4;1-10-3-4-13-11(7-10)8-12-9-16(2)6-5-14(12)15-13;1-2/h6-7,10-11H,5,8-9,12H2,1-4H3;3-4,7-8H,5-6,9H2,1-2H3;1-2H3.
What are the key properties of tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane?
tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane has a molecular weight of 554.78 g/mol, XLogP of 7.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate;2,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine;ethane is sourced from PubChem (CID 142811171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).