2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid

C16H18N2O3 — CID 106535979

IUPAC2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
SMILESCOc1ccc2ccnc(N(CC(=O)O)CC3CC3)c2c1
InChIInChI=1S/C16H18N2O3/c1-21-13-5-4-12-6-7-17-16(14(12)8-13)18(10-15(19)20)9-11-2-3-11/h4-8,11H,2-3,9-10H2,1H3,(H,19,20)
InChIKeyMAZRBHIJLVHTIZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.54
Rot. Bonds6

About 2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid

2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid (PubChem CID 106535979) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
PubChem CID106535979
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
SMILESCOc1ccc2ccnc(N(CC(=O)O)CC3CC3)c2c1
InChIInChI=1S/C16H18N2O3/c1-21-13-5-4-12-6-7-17-16(14(12)8-13)18(10-15(19)20)9-11-2-3-11/h4-8,11H,2-3,9-10H2,1H3,(H,19,20)
InChIKeyMAZRBHIJLVHTIZ-UHFFFAOYSA-N
XLogP2.54
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106536025
2-[(7-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
CID 106536316
N'-(2-aminoethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106542337
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
CID 106536110
2-(7-methoxyisoquinolin-1-yl)cyclopropane-1-carboxylic acid
CID 116995318
2-[cyclopropylmethyl-[2-(dimethylamino)pyrimidin-4-yl]amino]acetic acid
CID 64831223
N-[(3-aminocyclobutyl)methyl]-7-methoxy-N-methylisoquinolin-1-amine
CID 106543443
2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
CID 43656380
2-[(5-chloro-2-methoxypyrimidin-4-yl)-(cyclopropylmethyl)amino]acetic acid
CID 80758602
2-[(3-chloro-4-cyano-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid
CID 107056300
1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 106536320
2-[2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl(ethyl)amino]acetic acid
CID 106536023

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid (CID 106535979) is 2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid is COc1ccc2ccnc(N(CC(=O)O)CC3CC3)c2c1.
What is the InChIKey of 2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid?
The InChIKey is MAZRBHIJLVHTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-13-5-4-12-6-7-17-16(14(12)8-13)18(10-15(19)20)9-11-2-3-11/h4-8,11H,2-3,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid?
2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid has a molecular weight of 286.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid is sourced from PubChem (CID 106535979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).