(2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide

C15H21N3O3 — CID 138652195

IUPAC(2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide
SMILESC[C@@H](CN1CCc2c(CO)cccc2C1)NC(=O)/C=N\O
InChIInChI=1S/C15H21N3O3/c1-11(17-15(20)7-16-21)8-18-6-5-14-12(9-18)3-2-4-13(14)10-19/h2-4,7,11,19,21H,5-6,8-10H2,1H3,(H,17,20)/b16-7-/t11-/m0/s1
InChIKeyXAXLZKLQGNDSOH-FQKZPNAISA-N
MW291.35 g/mol
LogP0.50
Rot. Bonds5

About (2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide

(2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide (PubChem CID 138652195) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide.

Molecular Properties

Compound Name(2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide
PubChem CID138652195
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide
SMILESC[C@@H](CN1CCc2c(CO)cccc2C1)NC(=O)/C=N\O
InChIInChI=1S/C15H21N3O3/c1-11(17-15(20)7-16-21)8-18-6-5-14-12(9-18)3-2-4-13(14)10-19/h2-4,7,11,19,21H,5-6,8-10H2,1H3,(H,17,20)/b16-7-/t11-/m0/s1
InChIKeyXAXLZKLQGNDSOH-FQKZPNAISA-N
XLogP0.50
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide?
The IUPAC name of (2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide (CID 138652195) is (2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide.
What is the SMILES notation for (2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide?
The canonical SMILES for (2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide is C[C@@H](CN1CCc2c(CO)cccc2C1)NC(=O)/C=N\O.
What is the InChIKey of (2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide?
The InChIKey is XAXLZKLQGNDSOH-FQKZPNAISA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(17-15(20)7-16-21)8-18-6-5-14-12(9-18)3-2-4-13(14)10-19/h2-4,7,11,19,21H,5-6,8-10H2,1H3,(H,17,20)/b16-7-/t11-/m0/s1.
What are the key properties of (2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide?
(2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide has a molecular weight of 291.35 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide is sourced from PubChem (CID 138652195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).