[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H18Cl2N4O5 — CID 23081332

IUPAC[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(O)(COC(=O)N1CCc2cc(Cl)ccc2C1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C17H18Cl2N4O5/c1-17(25,9-22-8-14(23(26)27)20-15(22)19)10-28-16(24)21-5-4-11-6-13(18)3-2-12(11)7-21/h2-3,6,8,25H,4-5,7,9-10H2,1H3
InChIKeyAWKSXFSHEYXQKP-UHFFFAOYSA-N
MW429.26 g/mol
LogP3.04
Rot. Bonds5

About [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 23081332) has the molecular formula C17H18Cl2N4O5 and a molecular weight of 429.26 g/mol. Its IUPAC name is [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID23081332
Molecular FormulaC17H18Cl2N4O5
Molecular Weight429.26 g/mol
Exact Mass428.07
IUPAC Name[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(O)(COC(=O)N1CCc2cc(Cl)ccc2C1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C17H18Cl2N4O5/c1-17(25,9-22-8-14(23(26)27)20-15(22)19)10-28-16(24)21-5-4-11-6-13(18)3-2-12(11)7-21/h2-3,6,8,25H,4-5,7,9-10H2,1H3
InChIKeyAWKSXFSHEYXQKP-UHFFFAOYSA-N
XLogP3.04
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 23081332) is [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(O)(COC(=O)N1CCc2cc(Cl)ccc2C1)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AWKSXFSHEYXQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O5/c1-17(25,9-22-8-14(23(26)27)20-15(22)19)10-28-16(24)21-5-4-11-6-13(18)3-2-12(11)7-21/h2-3,6,8,25H,4-5,7,9-10H2,1H3.
What are the key properties of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 429.26 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 23081332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).