(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C22H21Cl2N3O5 — CID 59478434

IUPAC(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESN[C@H]1CCCC[C@@H]1N1C(=O)c2ccc([N+](=O)[O-])cc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O5/c23-11-5-7-14(16(24)9-11)20-19(22(29)30)15-10-12(27(31)32)6-8-13(15)21(28)26(20)18-4-2-1-3-17(18)25/h5-10,17-20H,1-4,25H2,(H,29,30)/t17-,18-,19+,20-/m0/s1
InChIKeyMYUICUGJRAPXPU-HAGHYFMRSA-N
MW478.33 g/mol
LogP4.54
Rot. Bonds4

About (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 59478434) has the molecular formula C22H21Cl2N3O5 and a molecular weight of 478.33 g/mol. Its IUPAC name is (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID59478434
Molecular FormulaC22H21Cl2N3O5
Molecular Weight478.33 g/mol
Exact Mass477.09
IUPAC Name(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESN[C@H]1CCCC[C@@H]1N1C(=O)c2ccc([N+](=O)[O-])cc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O5/c23-11-5-7-14(16(24)9-11)20-19(22(29)30)15-10-12(27(31)32)6-8-13(15)21(28)26(20)18-4-2-1-3-17(18)25/h5-10,17-20H,1-4,25H2,(H,29,30)/t17-,18-,19+,20-/m0/s1
InChIKeyMYUICUGJRAPXPU-HAGHYFMRSA-N
XLogP4.54
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 59478434) is (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc([N+](=O)[O-])cc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is MYUICUGJRAPXPU-HAGHYFMRSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5/c23-11-5-7-14(16(24)9-11)20-19(22(29)30)15-10-12(27(31)32)6-8-13(15)21(28)26(20)18-4-2-1-3-17(18)25/h5-10,17-20H,1-4,25H2,(H,29,30)/t17-,18-,19+,20-/m0/s1.
What are the key properties of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 478.33 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 59478434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).