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

C19H25N3O6 — CID 138472677

IUPAC(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)[C@@H]1CCC[C@@H](Nc2ccc3c(c2[N+](=O)[O-])CC[C@H](C)N3C(=O)O)C1
InChIInChI=1S/C19H25N3O6/c1-11-6-7-14-16(21(11)19(24)25)9-8-15(17(14)22(26)27)20-13-5-3-4-12(10-13)18(23)28-2/h8-9,11-13,20H,3-7,10H2,1-2H3,(H,24,25)/t11-,12+,13+/m0/s1
InChIKeyCSDMBZFCUYHNEU-YNEHKIRRSA-N
MW391.42 g/mol
LogP3.56
Rot. Bonds4

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

(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 138472677) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID138472677
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)[C@@H]1CCC[C@@H](Nc2ccc3c(c2[N+](=O)[O-])CC[C@H](C)N3C(=O)O)C1
InChIInChI=1S/C19H25N3O6/c1-11-6-7-14-16(21(11)19(24)25)9-8-15(17(14)22(26)27)20-13-5-3-4-12(10-13)18(23)28-2/h8-9,11-13,20H,3-7,10H2,1-2H3,(H,24,25)/t11-,12+,13+/m0/s1
InChIKeyCSDMBZFCUYHNEU-YNEHKIRRSA-N
XLogP3.56
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[[(1R,3S)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479386
(2S)-5-amino-6-[[(1S,3S)-3-cyanocyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472629
methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 170328641
(2S)-5-amino-6-[[(1S,4S)-4-methoxycarbonyl-3,3-dimethylcyclohexyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 138472538
cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate
CID 122148615
methyl (2S)-5-amino-6-[(1,1-dioxothian-3-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138479538
cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate
CID 167456642
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
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142545515

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 138472677) is (2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid is COC(=O)[C@@H]1CCC[C@@H](Nc2ccc3c(c2[N+](=O)[O-])CC[C@H](C)N3C(=O)O)C1.
What is the InChIKey of (2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is CSDMBZFCUYHNEU-YNEHKIRRSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-11-6-7-14-16(21(11)19(24)25)9-8-15(17(14)22(26)27)20-13-5-3-4-12(10-13)18(23)28-2/h8-9,11-13,20H,3-7,10H2,1-2H3,(H,24,25)/t11-,12+,13+/m0/s1.
What are the key properties of (2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(1R,3R)-3-methoxycarbonylcyclohexyl]amino]-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 138472677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).