6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate

C19H25N2O4- — CID 2014663

IUPAC6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate
SMILESCCOc1cc2cnc(NCCCCCC(=O)[O-])cc2cc1OCC
InChIInChI=1S/C19H26N2O4/c1-3-24-16-10-14-12-18(20-9-7-5-6-8-19(22)23)21-13-15(14)11-17(16)25-4-2/h10-13H,3-9H2,1-2H3,(H,20,21)(H,22,23)/p-1
InChIKeyQKENXDKCKYXWKL-UHFFFAOYSA-M
MW345.42 g/mol
LogP2.75
Rot. Bonds11

About 6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate

6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate (PubChem CID 2014663) has the molecular formula C19H25N2O4- and a molecular weight of 345.42 g/mol. Its IUPAC name is 6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate.

Molecular Properties

Compound Name6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate
PubChem CID2014663
Molecular FormulaC19H25N2O4-
Molecular Weight345.42 g/mol
Exact Mass345.18
IUPAC Name6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate
SMILESCCOc1cc2cnc(NCCCCCC(=O)[O-])cc2cc1OCC
InChIInChI=1S/C19H26N2O4/c1-3-24-16-10-14-12-18(20-9-7-5-6-8-19(22)23)21-13-15(14)11-17(16)25-4-2/h10-13H,3-9H2,1-2H3,(H,20,21)(H,22,23)/p-1
InChIKeyQKENXDKCKYXWKL-UHFFFAOYSA-M
XLogP2.75
TPSA83.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
CID 7013708
7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid
CID 66318771
5-[(4-amino-5-methyl-2-pyridinyl)amino]pentanamide
CID 106234120
6-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]hexanoate
CID 7320785
methyl 6-[(5-methyl-2-pyridinyl)amino]hexanoate
CID 62006414
7-[(6-propan-2-yloxypyrimidin-4-yl)amino]heptanoic acid
CID 66333424
7-[(5-bromo-2-pyridinyl)amino]heptanoic acid
CID 24701669
6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 19427575
5-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]pentanamide
CID 106241607
6-[(5-bromo-2-pyridinyl)amino]hexanoic acid
CID 24704054
5-[3-(3-ethoxy-4-methoxyphenyl)propylamino]pyrazine-2-carboxylic acid
CID 122053887
4-amino-6-(pentylamino)pyridine-3-carboxylic acid
CID 112517916

Frequently Asked Questions

What is the IUPAC name of 6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate?
The IUPAC name of 6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate (CID 2014663) is 6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate.
What is the SMILES notation for 6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate?
The canonical SMILES for 6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate is CCOc1cc2cnc(NCCCCCC(=O)[O-])cc2cc1OCC.
What is the InChIKey of 6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate?
The InChIKey is QKENXDKCKYXWKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26N2O4/c1-3-24-16-10-14-12-18(20-9-7-5-6-8-19(22)23)21-13-15(14)11-17(16)25-4-2/h10-13H,3-9H2,1-2H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate?
6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate has a molecular weight of 345.42 g/mol, XLogP of 2.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6,7-diethoxyisoquinolin-3-yl)amino]hexanoate is sourced from PubChem (CID 2014663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).