2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C22H26N4O2 — CID 122061380

IUPAC2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESCc1cc(C)c2ncc(C#N)c(NC3CC(N(CC(=O)O)CC4CC4)C3)c2c1
InChIInChI=1S/C22H26N4O2/c1-13-5-14(2)21-19(6-13)22(16(9-23)10-24-21)25-17-7-18(8-17)26(12-20(27)28)11-15-3-4-15/h5-6,10,15,17-18H,3-4,7-8,11-12H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyZXXYRYPDMLFHBF-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.46
Rot. Bonds7

About 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122061380) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122061380
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESCc1cc(C)c2ncc(C#N)c(NC3CC(N(CC(=O)O)CC4CC4)C3)c2c1
InChIInChI=1S/C22H26N4O2/c1-13-5-14(2)21-19(6-13)22(16(9-23)10-24-21)25-17-7-18(8-17)26(12-20(27)28)11-15-3-4-15/h5-6,10,15,17-18H,3-4,7-8,11-12H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyZXXYRYPDMLFHBF-UHFFFAOYSA-N
XLogP3.46
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid with MolForge

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Related Compounds

4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060080
2-[[3-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122061882
2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073514
4-[cyclopropylmethyl(methyl)amino]-6,8-dimethylquinoline-3-carbonitrile
CID 133319158
2-[[3-[(3-chloro-5-cyano-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061417
2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
2-[[3-[(3,8-dimethylquinolin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122061794
2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569
2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid
CID 122061530
2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061571
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191
2-[[3-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061305

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122061380) is 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is Cc1cc(C)c2ncc(C#N)c(NC3CC(N(CC(=O)O)CC4CC4)C3)c2c1.
What is the InChIKey of 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is ZXXYRYPDMLFHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-13-5-14(2)21-19(6-13)22(16(9-23)10-24-21)25-17-7-18(8-17)26(12-20(27)28)11-15-3-4-15/h5-6,10,15,17-18H,3-4,7-8,11-12H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 378.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122061380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).