1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide

C13H15N3O2 — CID 106770080

IUPAC1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
SMILESCOCCNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C13H15N3O2/c1-18-7-6-15-13(17)11-8-16-12(14)10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyITCYOXCLQSARKH-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.19
Rot. Bonds4

About 1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide

1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide (PubChem CID 106770080) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
PubChem CID106770080
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
SMILESCOCCNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C13H15N3O2/c1-18-7-6-15-13(17)11-8-16-12(14)10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyITCYOXCLQSARKH-UHFFFAOYSA-N
XLogP1.19
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
CID 106769712
2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
CID 106772640
1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide
CID 106773007
1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
CID 106771455
1-(ethylamino)-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770082
1-amino-N-(cyclopropylmethyl)isoquinoline-4-carboxamide
CID 106770157
1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106772541
1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
CID 106772878
1-amino-N-(2-hydroxyethyl)-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106772798
1-amino-N-[2-(1H-imidazol-2-yl)ethyl]isoquinoline-4-carboxamide
CID 106772922
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106772784

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide (CID 106770080) is 1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide is COCCNC(=O)c1cnc(N)c2ccccc12.
What is the InChIKey of 1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide?
The InChIKey is ITCYOXCLQSARKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-18-7-6-15-13(17)11-8-16-12(14)10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide?
1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide has a molecular weight of 245.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106770080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).