[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H17ClN4O5 — CID 69481394

IUPAC[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@]1(COC(=O)N2CCc3cc(Cl)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C17H17ClN4O5/c1-17(9-21-8-14(22(24)25)19-15(21)27-17)10-26-16(23)20-5-4-11-6-13(18)3-2-12(11)7-20/h2-3,6,8H,4-5,7,9-10H2,1H3/t17-/m1/s1
InChIKeyTWABWGHNCTYWHL-QGZVFWFLSA-N
MW392.80 g/mol
LogP2.79
Rot. Bonds3

About [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 69481394) has the molecular formula C17H17ClN4O5 and a molecular weight of 392.80 g/mol. Its IUPAC name is [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID69481394
Molecular FormulaC17H17ClN4O5
Molecular Weight392.80 g/mol
Exact Mass392.09
IUPAC Name[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@]1(COC(=O)N2CCc3cc(Cl)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C17H17ClN4O5/c1-17(9-21-8-14(22(24)25)19-15(21)27-17)10-26-16(23)20-5-4-11-6-13(18)3-2-12(11)7-20/h2-3,6,8H,4-5,7,9-10H2,1H3/t17-/m1/s1
InChIKeyTWABWGHNCTYWHL-QGZVFWFLSA-N
XLogP2.79
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate 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

[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23081110
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 23081137
[3-(2-Chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
CID 23081175
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 23081332
5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one
CID 23081430
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 23081431
4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 23081535
(R)-2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b]oxazol-2-ylmethyl 5-chloro-1,3-dihydroisoindole 2-carboxylate
CID 69479050
(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate
CID 69479052
2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 69479090
2-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 69479093
(2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 69479658

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 69481394) is [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is C[C@]1(COC(=O)N2CCc3cc(Cl)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is TWABWGHNCTYWHL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17ClN4O5/c1-17(9-21-8-14(22(24)25)19-15(21)27-17)10-26-16(23)20-5-4-11-6-13(18)3-2-12(11)7-20/h2-3,6,8H,4-5,7,9-10H2,1H3/t17-/m1/s1.
What are the key properties of [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 392.80 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69481394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).