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2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid

C19H27N3O3 — CID 122026055

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCc3cccc(C)c3C2)C1
InChIInChI=1S/C19H27N3O3/c1-3-21(12-18(23)24)16-9-15(10-16)20-19(25)22-8-7-14-6-4-5-13(2)17(14)11-22/h4-6,15-16H,3,7-12H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyBKVSXNUCOUVRFH-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.00
Rot. Bonds5

About 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122026055) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
PubChem CID122026055
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCc3cccc(C)c3C2)C1
InChIInChI=1S/C19H27N3O3/c1-3-21(12-18(23)24)16-9-15(10-16)20-19(25)22-8-7-14-6-4-5-13(2)17(14)11-22/h4-6,15-16H,3,7-12H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyBKVSXNUCOUVRFH-UHFFFAOYSA-N
XLogP2.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid (CID 122026055) is 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCc3cccc(C)c3C2)C1.
What is the InChIKey of 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is BKVSXNUCOUVRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-21(12-18(23)24)16-9-15(10-16)20-19(25)22-8-7-14-6-4-5-13(2)17(14)11-22/h4-6,15-16H,3,7-12H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 345.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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