methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C20H29N3O4 — CID 138479386

IUPACmethyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](Nc2ccc3c(c2N)CC[C@H](C)N3C(=O)OC)C1
InChIInChI=1S/C20H29N3O4/c1-12-7-8-15-17(23(12)20(25)27-3)10-9-16(18(15)21)22-14-6-4-5-13(11-14)19(24)26-2/h9-10,12-14,22H,4-8,11,21H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyFUNVWADXEIGBSD-MELADBBJSA-N
MW375.47 g/mol
LogP3.32
Rot. Bonds3

About methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 138479386) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID138479386
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namemethyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](Nc2ccc3c(c2N)CC[C@H](C)N3C(=O)OC)C1
InChIInChI=1S/C20H29N3O4/c1-12-7-8-15-17(23(12)20(25)27-3)10-9-16(18(15)21)22-14-6-4-5-13(11-14)19(24)26-2/h9-10,12-14,22H,4-8,11,21H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyFUNVWADXEIGBSD-MELADBBJSA-N
XLogP3.32
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-6-[[(1S,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 175962164
methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479538
(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472677
(2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472629
methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142545515
(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 (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
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
trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174211527
cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate
CID 167456642
trans-(1R,3R)-3-[(7S)-2-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 154593749

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 138479386) is methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](Nc2ccc3c(c2N)CC[C@H](C)N3C(=O)OC)C1.
What is the InChIKey of methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is FUNVWADXEIGBSD-MELADBBJSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-12-7-8-15-17(23(12)20(25)27-3)10-9-16(18(15)21)22-14-6-4-5-13(11-14)19(24)26-2/h9-10,12-14,22H,4-8,11,21H2,1-3H3/t12-,13-,14+/m0/s1.
What are the key properties of methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-amino-6-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 138479386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).