methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C12H17N3O2 — CID 142545515

IUPACmethyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(N)c(N)c2CCC1C
InChIInChI=1S/C12H17N3O2/c1-7-3-4-8-10(15(7)12(16)17-2)6-5-9(13)11(8)14/h5-7H,3-4,13-14H2,1-2H3
InChIKeyCDBWZCOZLOHILE-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.76
Rot. Bonds

About methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 142545515) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID142545515
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namemethyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(N)c(N)c2CCC1C
InChIInChI=1S/C12H17N3O2/c1-7-3-4-8-10(15(7)12(16)17-2)6-5-9(13)11(8)14/h5-7H,3-4,13-14H2,1-2H3
InChIKeyCDBWZCOZLOHILE-UHFFFAOYSA-N
XLogP1.76
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 170328641
methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138472749
methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479386
methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479538
methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 158473214
(2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472538
methyl 6-[(Z)-3-amino-1-(methylideneamino)prop-1-en-2-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163617369
methyl (2S)-6-[[(1S,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 175962164
methyl (2S)-6-[(E)-1-[amino(cyclopropyl)amino]prop-1-en-2-yl]-5-(azetidin-3-ylmethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163776662
3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid
CID 138472564
cis-(1S,4S)-4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 138472716
methyl (7S)-2-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate
CID 164990141

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 142545515) is methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(N)c(N)c2CCC1C.
What is the InChIKey of methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is CDBWZCOZLOHILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7-3-4-8-10(15(7)12(16)17-2)6-5-9(13)11(8)14/h5-7H,3-4,13-14H2,1-2H3.
What are the key properties of methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 142545515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).