(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C22H24N2O4 — CID 158584261

IUPAC(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESC[C@@H]1Cc2ccccc2CN1C=O.O=CN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C11H11NO3.C11H13NO/c13-7-12-6-9-4-2-1-3-8(9)5-10(12)11(14)15;1-9-6-10-4-2-3-5-11(10)7-12(9)8-13/h1-4,7,10H,5-6H2,(H,14,15);2-5,8-9H,6-7H2,1H3/t10-;9-/m01/s1
InChIKeyHTPXUMHFAJSIIY-QZIQLCPISA-N
MW380.44 g/mol
LogP2.24
Rot. Bonds3

About (3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 158584261) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID158584261
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESC[C@@H]1Cc2ccccc2CN1C=O.O=CN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C11H11NO3.C11H13NO/c13-7-12-6-9-4-2-1-3-8(9)5-10(12)11(14)15;1-9-6-10-4-2-3-5-11(10)7-12(9)8-13/h1-4,7,10H,5-6H2,(H,14,15);2-5,8-9H,6-7H2,1H3/t10-;9-/m01/s1
InChIKeyHTPXUMHFAJSIIY-QZIQLCPISA-N
XLogP2.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 14424106
(Z)-1,1,1-trifluoro-4-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbut-3-en-2-one
CID 134200060
(3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 176811342
3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 142974861
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 55126274
2-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82582322
2-(2,3-dichloroprop-2-enyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 79173783

Frequently Asked Questions

What is the IUPAC name of (3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 158584261) is (3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is C[C@@H]1Cc2ccccc2CN1C=O.O=CN1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is HTPXUMHFAJSIIY-QZIQLCPISA-N. The full InChI is InChI=1S/C11H11NO3.C11H13NO/c13-7-12-6-9-4-2-1-3-8(9)5-10(12)11(14)15;1-9-6-10-4-2-3-5-11(10)7-12(9)8-13/h1-4,7,10H,5-6H2,(H,14,15);2-5,8-9H,6-7H2,1H3/t10-;9-/m01/s1.
What are the key properties of (3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 380.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 158584261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).