(2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C18H24N4O2 — CID 138472629

IUPAC(2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(N[C@H]3CCC[C@H](C#N)C3)c2N)N1C(=O)O
InChIInChI=1S/C18H24N4O2/c1-11-5-6-14-16(22(11)18(23)24)8-7-15(17(14)20)21-13-4-2-3-12(9-13)10-19/h7-8,11-13,21H,2-6,9,20H2,1H3,(H,23,24)/t11-,12-,13-/m0/s1
InChIKeyVGSCYINIFVBKTH-AVGNSLFASA-N
MW328.42 g/mol
LogP3.58
Rot. Bonds2

About (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 138472629) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID138472629
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(N[C@H]3CCC[C@H](C#N)C3)c2N)N1C(=O)O
InChIInChI=1S/C18H24N4O2/c1-11-5-6-14-16(22(11)18(23)24)8-7-15(17(14)20)21-13-4-2-3-12(9-13)10-19/h7-8,11-13,21H,2-6,9,20H2,1H3,(H,23,24)/t11-,12-,13-/m0/s1
InChIKeyVGSCYINIFVBKTH-AVGNSLFASA-N
XLogP3.58
TPSA102.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid 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

methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479386
(2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472538
(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472677
methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479538
N-[4-[[(1R,3S)-3-cyanocyclohexyl]amino]-3-methoxyphenyl]acetamide
CID 100684548
methyl (2S)-6-[[(1S,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 175962164
methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142545515
N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide
CID 70845921
3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 149261599
methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 170328641
cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile
CID 124625572
trans-(1R,3R)-3-[2-(cyclopentylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174212543

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 138472629) is (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(N[C@H]3CCC[C@H](C#N)C3)c2N)N1C(=O)O.
What is the InChIKey of (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is VGSCYINIFVBKTH-AVGNSLFASA-N. The full InChI is InChI=1S/C18H24N4O2/c1-11-5-6-14-16(22(11)18(23)24)8-7-15(17(14)20)21-13-4-2-3-12(9-13)10-19/h7-8,11-13,21H,2-6,9,20H2,1H3,(H,23,24)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 3.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 138472629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).