3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide

C21H22IN3O — CID 155582967

IUPAC3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
SMILESC=Ic1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1CC
InChIInChI=1S/C21H22IN3O/c1-3-14-10-16(5-7-20(14)22-2)19(12-23)21(26)25-18-6-4-17-13-24-9-8-15(17)11-18/h4-11,13,19H,2-3,12,23H2,1H3,(H,25,26)
InChIKeyZXLOKIPJOFALTO-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.05
Rot. Bonds6

About 3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide

3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide (PubChem CID 155582967) has the molecular formula C21H22IN3O and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide.

Molecular Properties

Compound Name3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
PubChem CID155582967
Molecular FormulaC21H22IN3O
Molecular Weight459.33 g/mol
Exact Mass459.08
IUPAC Name3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
SMILESC=Ic1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1CC
InChIInChI=1S/C21H22IN3O/c1-3-14-10-16(5-7-20(14)22-2)19(12-23)21(26)25-18-6-4-17-13-24-9-8-15(17)11-18/h4-11,13,19H,2-3,12,23H2,1H3,(H,25,26)
InChIKeyZXLOKIPJOFALTO-UHFFFAOYSA-N
XLogP4.05
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
CID 174027290
(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
CID 174027469
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
CID 174027464
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
CID 157431706
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide?
The IUPAC name of 3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide (CID 155582967) is 3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide.
What is the SMILES notation for 3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide?
The canonical SMILES for 3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide is C=Ic1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1CC.
What is the InChIKey of 3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide?
The InChIKey is ZXLOKIPJOFALTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN3O/c1-3-14-10-16(5-7-20(14)22-2)19(12-23)21(26)25-18-6-4-17-13-24-9-8-15(17)11-18/h4-11,13,19H,2-3,12,23H2,1H3,(H,25,26).
What are the key properties of 3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide?
3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide has a molecular weight of 459.33 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide is sourced from PubChem (CID 155582967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).