[(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate

C23H15N3O6 — CID 2129971

IUPAC[(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate
SMILESO=C(O[C@@H](c1ccccc1)c1nccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O6/c27-23(17-12-18(25(28)29)14-19(13-17)26(30)31)32-22(16-7-2-1-3-8-16)21-20-9-5-4-6-15(20)10-11-24-21/h1-14,22H/t22-/m0/s1
InChIKeyBJENLVAGPSSPAG-QFIPXVFZSA-N
MW429.39 g/mol
LogP5.00
Rot. Bonds6

About [(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate

[(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate (PubChem CID 2129971) has the molecular formula C23H15N3O6 and a molecular weight of 429.39 g/mol. Its IUPAC name is [(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate
PubChem CID2129971
Molecular FormulaC23H15N3O6
Molecular Weight429.39 g/mol
Exact Mass429.10
IUPAC Name[(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate
SMILESO=C(O[C@@H](c1ccccc1)c1nccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O6/c27-23(17-12-18(25(28)29)14-19(13-17)26(30)31)32-22(16-7-2-1-3-8-16)21-20-9-5-4-6-15(20)10-11-24-21/h1-14,22H/t22-/m0/s1
InChIKeyBJENLVAGPSSPAG-QFIPXVFZSA-N
XLogP5.00
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 55.00
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'}

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Related Compounds

[(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate
CID 983106
[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate
CID 44726304
[(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate
CID 6934612
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
CID 19165231
[isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate
CID 3478938
S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate
CID 71900145
benzhydryl 3,5-diaminobenzoate
CID 102404480
[nitro(phenyl)methyl] benzoate
CID 87645389
isoquinolin-1-ylmethanediol
CID 57261748
(1R,2R)-1,2-di(isoquinolin-1-yl)ethane-1,2-diol
CID 125479415
[(4-nitrophenyl)-phenylmethoxy] hydrogen carbonate
CID 19760090
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125

Frequently Asked Questions

What is the IUPAC name of [(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate?
The IUPAC name of [(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate (CID 2129971) is [(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate is O=C(O[C@@H](c1ccccc1)c1nccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate?
The InChIKey is BJENLVAGPSSPAG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H15N3O6/c27-23(17-12-18(25(28)29)14-19(13-17)26(30)31)32-22(16-7-2-1-3-8-16)21-20-9-5-4-6-15(20)10-11-24-21/h1-14,22H/t22-/m0/s1.
What are the key properties of [(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate?
[(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate has a molecular weight of 429.39 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 2129971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).