2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid

C19H26ClN3O4 — CID 122026526

IUPAC2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCc3cc(OC)c(Cl)cc3C2)C1
InChIInChI=1S/C19H26ClN3O4/c1-3-22(11-18(24)25)15-8-14(9-15)21-19(26)23-5-4-12-7-17(27-2)16(20)6-13(12)10-23/h6-7,14-15H,3-5,8-11H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyPFSMEKCMAOGZLN-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.35
Rot. Bonds6

About 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122026526) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122026526
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCc3cc(OC)c(Cl)cc3C2)C1
InChIInChI=1S/C19H26ClN3O4/c1-3-22(11-18(24)25)15-8-14(9-15)21-19(26)23-5-4-12-7-17(27-2)16(20)6-13(12)10-23/h6-7,14-15H,3-5,8-11H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyPFSMEKCMAOGZLN-UHFFFAOYSA-N
XLogP2.35
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[ethyl-[3-[(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025700
2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026384
2-[[3-[(5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025561
2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026055
2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122026644
2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
CID 122026459
2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026089
2-[[3-[(4-chloro-2-methoxyphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001341
2-[[3-[(4-cyclopentyloxypiperidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026751
2-[ethyl-[3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026546
2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122077416
2-[[3-[(4-cyclobutylpiperazine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025483

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid (CID 122026526) is 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCc3cc(OC)c(Cl)cc3C2)C1.
What is the InChIKey of 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is PFSMEKCMAOGZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-3-22(11-18(24)25)15-8-14(9-15)21-19(26)23-5-4-12-7-17(27-2)16(20)6-13(12)10-23/h6-7,14-15H,3-5,8-11H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 395.89 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122026526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).