1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide

C16H21N3O2 — CID 106773007

IUPAC1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide
SMILESCC(C)COCCNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-11(2)10-21-8-7-18-16(20)14-9-19-15(17)13-6-4-3-5-12(13)14/h3-6,9,11H,7-8,10H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyPNLBAWZRSLUFPK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.22
Rot. Bonds6

About 1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide

1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide (PubChem CID 106773007) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide
PubChem CID106773007
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide
SMILESCC(C)COCCNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-11(2)10-21-8-7-18-16(20)14-9-19-15(17)13-6-4-3-5-12(13)14/h3-6,9,11H,7-8,10H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyPNLBAWZRSLUFPK-UHFFFAOYSA-N
XLogP2.22
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.22
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
1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770080
1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
CID 106771455
2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
CID 106772640
1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
CID 106772878
1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106772784
1-hydrazinyl-N-(2-propan-2-yloxyethyl)isoquinoline-4-carboxamide
CID 106774378
1-amino-N-(cyclopropylmethyl)isoquinoline-4-carboxamide
CID 106770157
1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106772541
2,3-dihydroxy-N-[2-(2-methylpropoxy)ethyl]benzamide
CID 114344735
1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide
CID 106771061
N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylbenzamide
CID 60533042

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide (CID 106773007) is 1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide is CC(C)COCCNC(=O)c1cnc(N)c2ccccc12.
What is the InChIKey of 1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide?
The InChIKey is PNLBAWZRSLUFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)10-21-8-7-18-16(20)14-9-19-15(17)13-6-4-3-5-12(13)14/h3-6,9,11H,7-8,10H2,1-2H3,(H2,17,19)(H,18,20).
What are the key properties of 1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide?
1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 106773007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).