3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide

C25H23N3O2 — CID 127030602

IUPAC3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H23N3O2/c26-15-24(25(29)28-22-9-6-21-16-27-13-12-20(21)14-22)19-7-10-23(11-8-19)30-17-18-4-2-1-3-5-18/h1-14,16,24H,15,17,26H2,(H,28,29)
InChIKeyCHZAIOXTFUWBNH-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.49
Rot. Bonds7

About 3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide

3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide (PubChem CID 127030602) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
PubChem CID127030602
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H23N3O2/c26-15-24(25(29)28-22-9-6-21-16-27-13-12-20(21)14-22)19-7-10-23(11-8-19)30-17-18-4-2-1-3-5-18/h1-14,16,24H,15,17,26H2,(H,28,29)
InChIKeyCHZAIOXTFUWBNH-UHFFFAOYSA-N
XLogP4.49
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
[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-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate
CID 177379971
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane
CID 159006594
3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
CID 174027234
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
CID 174027290

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of 3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide (CID 127030602) is 3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for 3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for 3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is CHZAIOXTFUWBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c26-15-24(25(29)28-22-9-6-21-16-27-13-12-20(21)14-22)19-7-10-23(11-8-19)30-17-18-4-2-1-3-5-18/h1-14,16,24H,15,17,26H2,(H,28,29).
What are the key properties of 3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide?
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 397.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 127030602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).