3-[(5-methoxyisoquinolin-1-yl)amino]butanamide

C14H17N3O2 — CID 106539785

IUPAC3-[(5-methoxyisoquinolin-1-yl)amino]butanamide
SMILESCOc1cccc2c(NC(C)CC(N)=O)nccc12
InChIInChI=1S/C14H17N3O2/c1-9(8-13(15)18)17-14-11-4-3-5-12(19-2)10(11)6-7-16-14/h3-7,9H,8H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyIMRKZKAZCRSIFA-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.92
Rot. Bonds5

About 3-[(5-methoxyisoquinolin-1-yl)amino]butanamide

3-[(5-methoxyisoquinolin-1-yl)amino]butanamide (PubChem CID 106539785) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(5-methoxyisoquinolin-1-yl)amino]butanamide.

Molecular Properties

Compound Name3-[(5-methoxyisoquinolin-1-yl)amino]butanamide
PubChem CID106539785
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[(5-methoxyisoquinolin-1-yl)amino]butanamide
SMILESCOc1cccc2c(NC(C)CC(N)=O)nccc12
InChIInChI=1S/C14H17N3O2/c1-9(8-13(15)18)17-14-11-4-3-5-12(19-2)10(11)6-7-16-14/h3-7,9H,8H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyIMRKZKAZCRSIFA-UHFFFAOYSA-N
XLogP1.92
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate
CID 106536071
5-methoxy-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538806
N-(5-chloropentan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542822
N-heptan-2-yl-5-methoxyisoquinolin-1-amine
CID 106538014
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
5-methoxy-N-pentan-3-ylisoquinolin-1-amine
CID 106537189
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
2-cyclopropyl-2-[(5-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106536125
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
3-(quinolin-4-ylamino)butanamide
CID 115685011
N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine
CID 114154936
5-methoxy-N-(2-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539648

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxyisoquinolin-1-yl)amino]butanamide?
The IUPAC name of 3-[(5-methoxyisoquinolin-1-yl)amino]butanamide (CID 106539785) is 3-[(5-methoxyisoquinolin-1-yl)amino]butanamide.
What is the SMILES notation for 3-[(5-methoxyisoquinolin-1-yl)amino]butanamide?
The canonical SMILES for 3-[(5-methoxyisoquinolin-1-yl)amino]butanamide is COc1cccc2c(NC(C)CC(N)=O)nccc12.
What is the InChIKey of 3-[(5-methoxyisoquinolin-1-yl)amino]butanamide?
The InChIKey is IMRKZKAZCRSIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(8-13(15)18)17-14-11-4-3-5-12(19-2)10(11)6-7-16-14/h3-7,9H,8H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 3-[(5-methoxyisoquinolin-1-yl)amino]butanamide?
3-[(5-methoxyisoquinolin-1-yl)amino]butanamide has a molecular weight of 259.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxyisoquinolin-1-yl)amino]butanamide is sourced from PubChem (CID 106539785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).