(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H23NO2 — CID 107007899

IUPAC(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC=CCCCCCN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO2/c1-2-3-4-5-8-11-18-13-15-10-7-6-9-14(15)12-16(18)17(19)20/h2,6-7,9-10,16H,1,3-5,8,11-13H2,(H,19,20)/t16-/m0/s1
InChIKeyTWNHCZBRMLZCGO-INIZCTEOSA-N
MW273.38 g/mol
LogP3.24
Rot. Bonds7

About (3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 107007899) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID107007899
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC=CCCCCCN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO2/c1-2-3-4-5-8-11-18-13-15-10-7-6-9-14(15)12-16(18)17(19)20/h2,6-7,9-10,16H,1,3-5,8,11-13H2,(H,19,20)/t16-/m0/s1
InChIKeyTWNHCZBRMLZCGO-INIZCTEOSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11266538
2-(3-methylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63191449
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 22998294
(3S)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895835
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 114385367

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 107007899) is (3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C=CCCCCCN1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is TWNHCZBRMLZCGO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-3-4-5-8-11-18-13-15-10-7-6-9-14(15)12-16(18)17(19)20/h2,6-7,9-10,16H,1,3-5,8,11-13H2,(H,19,20)/t16-/m0/s1.
What are the key properties of (3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 107007899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).