(3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide

C23H27N3O4 — CID 143544557

IUPAC(3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide
SMILESC=CCC1C/C1=C(/CC)CC(=O)Nc1cccc2c(=O)n([C@H](CO)C(N)=O)ccc12
InChIInChI=1S/C23H27N3O4/c1-3-6-15-11-18(15)14(4-2)12-21(28)25-19-8-5-7-17-16(19)9-10-26(23(17)30)20(13-27)22(24)29/h3,5,7-10,15,20,27H,1,4,6,11-13H2,2H3,(H2,24,29)(H,25,28)/b18-14+/t15?,20-/m1/s1
InChIKeyLFNXNLLXWHYPOZ-LILMMTBTSA-N
MW409.49 g/mol
LogP2.65
Rot. Bonds9

About (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide

(3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide (PubChem CID 143544557) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide.

Molecular Properties

Compound Name(3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide
PubChem CID143544557
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide
SMILESC=CCC1C/C1=C(/CC)CC(=O)Nc1cccc2c(=O)n([C@H](CO)C(N)=O)ccc12
InChIInChI=1S/C23H27N3O4/c1-3-6-15-11-18(15)14(4-2)12-21(28)25-19-8-5-7-17-16(19)9-10-26(23(17)30)20(13-27)22(24)29/h3,5,7-10,15,20,27H,1,4,6,11-13H2,2H3,(H2,24,29)(H,25,28)/b18-14+/t15?,20-/m1/s1
InChIKeyLFNXNLLXWHYPOZ-LILMMTBTSA-N
XLogP2.65
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide with MolForge

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Related Compounds

2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide
CID 69270959
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 24895029
(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 16742579
2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 24895027
2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide
CID 91442017
2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515855
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 24895050
2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 67087960
(2R)-2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515908
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide
CID 89022513
(2R)-N-ethenyl-2-[1-oxo-5-[[2-(2,4,5-trifluorophenyl)acetyl]amino]isoquinolin-2-yl]propanamide
CID 163418669

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide?
The IUPAC name of (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide (CID 143544557) is (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide.
What is the SMILES notation for (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide?
The canonical SMILES for (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide is C=CCC1C/C1=C(/CC)CC(=O)Nc1cccc2c(=O)n([C@H](CO)C(N)=O)ccc12.
What is the InChIKey of (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide?
The InChIKey is LFNXNLLXWHYPOZ-LILMMTBTSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-3-6-15-11-18(15)14(4-2)12-21(28)25-19-8-5-7-17-16(19)9-10-26(23(17)30)20(13-27)22(24)29/h3,5,7-10,15,20,27H,1,4,6,11-13H2,2H3,(H2,24,29)(H,25,28)/b18-14+/t15?,20-/m1/s1.
What are the key properties of (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide?
(3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide has a molecular weight of 409.49 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[2-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-3-(2-prop-2-enylcyclopropylidene)pentanamide is sourced from PubChem (CID 143544557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).