(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H16N2O6 — CID 10570231

IUPAC(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O6/c21-17(22)16-9-13-6-7-15(20(24)25)8-14(13)10-19(16)18(23)26-11-12-4-2-1-3-5-12/h1-8,16H,9-11H2,(H,21,22)/t16-/m0/s1
InChIKeyLNVDBMCASCDVMK-INIZCTEOSA-N
MW356.33 g/mol
LogP2.74
Rot. Bonds4

About (3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10570231) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is (3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10570231
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O6/c21-17(22)16-9-13-6-7-15(20(24)25)8-14(13)10-19(16)18(23)26-11-12-4-2-1-3-5-12/h1-8,16H,9-11H2,(H,21,22)/t16-/m0/s1
InChIKeyLNVDBMCASCDVMK-INIZCTEOSA-N
XLogP2.74
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
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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Related Compounds

2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 126004989
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid
CID 153298928
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 169178183
(3R)-2-(cyclopropylmethoxycarbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 166291204
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 101100223
2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 90083413

Frequently Asked Questions

What is the IUPAC name of (3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10570231) is (3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is LNVDBMCASCDVMK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-17(22)16-9-13-6-7-15(20(24)25)8-14(13)10-19(16)18(23)26-11-12-4-2-1-3-5-12/h1-8,16H,9-11H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 356.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10570231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).