(2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate

C17H24N2O2 — CID 7075539

IUPAC(2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](/[NH+]=C1\NC(C)(C)Cc2ccccc21)C(=O)[O-]
InChIInChI=1S/C17H24N2O2/c1-5-11(2)14(16(20)21)18-15-13-9-7-6-8-12(13)10-17(3,4)19-15/h6-9,11,14H,5,10H2,1-4H3,(H,18,19)(H,20,21)/t11-,14+/m0/s1
InChIKeyHQLQNZBYCXGLRP-SMDDNHRTSA-N
MW288.39 g/mol
LogP-0.40
Rot. Bonds4

About (2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate

(2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate (PubChem CID 7075539) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate.

Molecular Properties

Compound Name(2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate
PubChem CID7075539
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](/[NH+]=C1\NC(C)(C)Cc2ccccc21)C(=O)[O-]
InChIInChI=1S/C17H24N2O2/c1-5-11(2)14(16(20)21)18-15-13-9-7-6-8-12(13)10-17(3,4)19-15/h6-9,11,14H,5,10H2,1-4H3,(H,18,19)(H,20,21)/t11-,14+/m0/s1
InChIKeyHQLQNZBYCXGLRP-SMDDNHRTSA-N
XLogP-0.40
TPSA66.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate?
The IUPAC name of (2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate (CID 7075539) is (2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate.
What is the SMILES notation for (2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate?
The canonical SMILES for (2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate is CC[C@H](C)[C@@H](/[NH+]=C1\NC(C)(C)Cc2ccccc21)C(=O)[O-].
What is the InChIKey of (2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate?
The InChIKey is HQLQNZBYCXGLRP-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-11(2)14(16(20)21)18-15-13-9-7-6-8-12(13)10-17(3,4)19-15/h6-9,11,14H,5,10H2,1-4H3,(H,18,19)(H,20,21)/t11-,14+/m0/s1.
What are the key properties of (2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate?
(2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate has a molecular weight of 288.39 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-methylpentanoate is sourced from PubChem (CID 7075539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).