(3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C17H17NO2 — CID 11277152

IUPAC(3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1Cc2ccccc2[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C17H17NO2/c19-11-16-17(13-6-2-1-3-7-13)15-9-5-4-8-14(15)10-18(16)12-20/h1-9,12,16-17,19H,10-11H2/t16-,17+/m0/s1
InChIKeyDMQQUVWQWKMLGL-DLBZAZTESA-N
MW267.33 g/mol
LogP2.15
Rot. Bonds3

About (3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 11277152) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID11277152
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1Cc2ccccc2[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C17H17NO2/c19-11-16-17(13-6-2-1-3-7-13)15-9-5-4-8-14(15)10-18(16)12-20/h1-9,12,16-17,19H,10-11H2/t16-,17+/m0/s1
InChIKeyDMQQUVWQWKMLGL-DLBZAZTESA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 11277152) is (3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is O=CN1Cc2ccccc2[C@@H](c2ccccc2)[C@@H]1CO.
What is the InChIKey of (3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is DMQQUVWQWKMLGL-DLBZAZTESA-N. The full InChI is InChI=1S/C17H17NO2/c19-11-16-17(13-6-2-1-3-7-13)15-9-5-4-8-14(15)10-18(16)12-20/h1-9,12,16-17,19H,10-11H2/t16-,17+/m0/s1.
What are the key properties of (3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 267.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(hydroxymethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 11277152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).