2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C21H23NO5 — CID 119195898

IUPAC2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOCCCOc1cccc(C(=O)N2Cc3ccccc3CC2C(=O)O)c1
InChIInChI=1S/C21H23NO5/c1-26-10-5-11-27-18-9-4-8-16(12-18)20(23)22-14-17-7-3-2-6-15(17)13-19(22)21(24)25/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,24,25)
InChIKeyHBWCZVIJJWSEAB-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.75
Rot. Bonds7

About 2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195898) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195898
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOCCCOc1cccc(C(=O)N2Cc3ccccc3CC2C(=O)O)c1
InChIInChI=1S/C21H23NO5/c1-26-10-5-11-27-18-9-4-8-16(12-18)20(23)22-14-17-7-3-2-6-15(17)13-19(22)21(24)25/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,24,25)
InChIKeyHBWCZVIJJWSEAB-UHFFFAOYSA-N
XLogP2.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-[5-(3-methylphenoxy)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195707
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62473947
2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196194
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195598
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120748899
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 97324364

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195898) is 2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COCCCOc1cccc(C(=O)N2Cc3ccccc3CC2C(=O)O)c1.
What is the InChIKey of 2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HBWCZVIJJWSEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-26-10-5-11-27-18-9-4-8-16(12-18)20(23)22-14-17-7-3-2-6-15(17)13-19(22)21(24)25/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).