1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid

C17H20N2O2 — CID 107399143

IUPAC1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid
SMILESCCN(CC1CCC1)c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C17H20N2O2/c1-2-19(11-12-6-5-7-12)16-14-9-4-3-8-13(14)10-15(18-16)17(20)21/h3-4,8-10,12H,2,5-7,11H2,1H3,(H,20,21)
InChIKeyPFNRMTHOPHSMFI-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.56
Rot. Bonds5

About 1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid

1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid (PubChem CID 107399143) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid
PubChem CID107399143
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid
SMILESCCN(CC1CCC1)c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C17H20N2O2/c1-2-19(11-12-6-5-7-12)16-14-9-4-3-8-13(14)10-15(18-16)17(20)21/h3-4,8-10,12H,2,5-7,11H2,1H3,(H,20,21)
InChIKeyPFNRMTHOPHSMFI-UHFFFAOYSA-N
XLogP3.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[cyclobutylmethyl(ethyl)amino]isoquinolin-3-yl]methanol
CID 107400671
1-[ethyl(propyl)amino]isoquinoline-3-carboxylic acid
CID 43269013
3-(aminomethyl)-N-(cyclopropylmethyl)-N-ethylisoquinolin-1-amine
CID 63938907
1-(dimethylamino)isoquinoline-3-carboxylic acid
CID 43166521
1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid
CID 113426057
1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid
CID 43166513
1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 61421652
4-(aminomethyl)-N-(cyclobutylmethyl)-N-ethylquinolin-2-amine
CID 107397272
2-[cyclobutylmethyl(ethyl)amino]-3-methylbenzoic acid
CID 107402214
[1-[ethyl(oxolan-2-ylmethyl)amino]isoquinolin-3-yl]methanol
CID 61435603
1-(cyclopropylmethoxy)isoquinoline-3-carboxylic acid
CID 43343317
N-ethyl-N-(piperidin-4-ylmethyl)phthalazin-1-amine
CID 79719670

Frequently Asked Questions

What is the IUPAC name of 1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid (CID 107399143) is 1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid is CCN(CC1CCC1)c1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid?
The InChIKey is PFNRMTHOPHSMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-19(11-12-6-5-7-12)16-14-9-4-3-8-13(14)10-15(18-16)17(20)21/h3-4,8-10,12H,2,5-7,11H2,1H3,(H,20,21).
What are the key properties of 1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid?
1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 107399143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).