4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid

C18H26N2O5 — CID 122021420

IUPAC4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)NCCCC(=O)O)CC2
InChIInChI=1S/C18H26N2O5/c1-3-24-15-10-13-7-9-20(12-14(13)11-16(15)25-4-2)18(23)19-8-5-6-17(21)22/h10-11H,3-9,12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyLORUMLBBIGJHNP-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.42
Rot. Bonds8

About 4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid

4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid (PubChem CID 122021420) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
PubChem CID122021420
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)NCCCC(=O)O)CC2
InChIInChI=1S/C18H26N2O5/c1-3-24-15-10-13-7-9-20(12-14(13)11-16(15)25-4-2)18(23)19-8-5-6-17(21)22/h10-11H,3-9,12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyLORUMLBBIGJHNP-UHFFFAOYSA-N
XLogP2.42
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022954
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid
CID 122022714
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
4-(5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonylamino)butanoic acid
CID 122023007
N-(ethoxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10756207
4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
CID 174242421
N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 52656160
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid
CID 122055916

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid (CID 122021420) is 4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid is CCOc1cc2c(cc1OCC)CN(C(=O)NCCCC(=O)O)CC2.
What is the InChIKey of 4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The InChIKey is LORUMLBBIGJHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-3-24-15-10-13-7-9-20(12-14(13)11-16(15)25-4-2)18(23)19-8-5-6-17(21)22/h10-11H,3-9,12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid has a molecular weight of 350.42 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122021420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).