(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

C18H18N2O3 — CID 134913966

IUPAC(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCN(C)c1ccc([C@@H]2NC(=O)c3ccccc3[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H18N2O3/c1-20(2)12-9-7-11(8-10-12)16-15(18(22)23)13-5-3-4-6-14(13)17(21)19-16/h3-10,15-16H,1-2H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
InChIKeyPUTLGSSGEWVPKZ-HOTGVXAUSA-N
MW310.35 g/mol
LogP2.41
Rot. Bonds3

About (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (PubChem CID 134913966) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
PubChem CID134913966
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCN(C)c1ccc([C@@H]2NC(=O)c3ccccc3[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H18N2O3/c1-20(2)12-9-7-11(8-10-12)16-15(18(22)23)13-5-3-4-6-14(13)17(21)19-16/h3-10,15-16H,1-2H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
InChIKeyPUTLGSSGEWVPKZ-HOTGVXAUSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (CID 134913966) is (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is CN(C)c1ccc([C@@H]2NC(=O)c3ccccc3[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The InChIKey is PUTLGSSGEWVPKZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-20(2)12-9-7-11(8-10-12)16-15(18(22)23)13-5-3-4-6-14(13)17(21)19-16/h3-10,15-16H,1-2H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1.
What are the key properties of (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 134913966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).