methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate

C16H20N2O3 — CID 106536071

IUPACmethyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nccc2c(OC)cccc12)C(C)C
InChIInChI=1S/C16H20N2O3/c1-10(2)14(16(19)21-4)18-15-12-6-5-7-13(20-3)11(12)8-9-17-15/h5-10,14H,1-4H3,(H,17,18)
InChIKeySNRDOXONIVCGRZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate

methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate (PubChem CID 106536071) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate
PubChem CID106536071
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nccc2c(OC)cccc12)C(C)C
InChIInChI=1S/C16H20N2O3/c1-10(2)14(16(19)21-4)18-15-12-6-5-7-13(20-3)11(12)8-9-17-15/h5-10,14H,1-4H3,(H,17,18)
InChIKeySNRDOXONIVCGRZ-UHFFFAOYSA-N
XLogP2.85
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-methoxyisoquinolin-1-yl)amino]butanamide
CID 106539785
5-methoxy-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538806
5-methoxy-N-pentan-3-ylisoquinolin-1-amine
CID 106537189
2-cyclopropyl-2-[(5-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106536125
N-(5-chloropentan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542822
N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine
CID 114154936
N-heptan-2-yl-5-methoxyisoquinolin-1-amine
CID 106538014
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
N-hydroxy-5-methoxyisoquinoline-1-carboxamide
CID 82574351
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyisoquinolin-1-amine
CID 106538035
5-methoxy-N-(2-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate (CID 106536071) is methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1nccc2c(OC)cccc12)C(C)C.
What is the InChIKey of methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate?
The InChIKey is SNRDOXONIVCGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)14(16(19)21-4)18-15-12-6-5-7-13(20-3)11(12)8-9-17-15/h5-10,14H,1-4H3,(H,17,18).
What are the key properties of methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate?
methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate has a molecular weight of 288.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 106536071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).