2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid

C20H29N3O3 — CID 122025561

IUPAC2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCc3c(C)cc(C)cc3C2)C1
InChIInChI=1S/C20H29N3O3/c1-4-22(12-19(24)25)17-9-16(10-17)21-20(26)23-6-5-18-14(3)7-13(2)8-15(18)11-23/h7-8,16-17H,4-6,9-12H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyXMWRJUDCDGFHKF-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.31
Rot. Bonds5

About 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122025561) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122025561
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCc3c(C)cc(C)cc3C2)C1
InChIInChI=1S/C20H29N3O3/c1-4-22(12-19(24)25)17-9-16(10-17)21-20(26)23-6-5-18-14(3)7-13(2)8-15(18)11-23/h7-8,16-17H,4-6,9-12H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyXMWRJUDCDGFHKF-UHFFFAOYSA-N
XLogP2.31
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026055
2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026384
2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122026644
2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025700
2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026526
2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
CID 122026459
2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748
2-[ethyl-[3-[[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025782
2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026089
2-[ethyl-[3-[(2-methylmorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025885
2-[ethyl-[3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025951
2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025891

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid (CID 122025561) is 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCc3c(C)cc(C)cc3C2)C1.
What is the InChIKey of 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is XMWRJUDCDGFHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-4-22(12-19(24)25)17-9-16(10-17)21-20(26)23-6-5-18-14(3)7-13(2)8-15(18)11-23/h7-8,16-17H,4-6,9-12H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 359.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122025561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).