N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide

C24H26N2O5 — CID 9258574

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
SMILESCC(C)[C@H](NC(=O)CCN1C(=O)Cc2ccccc2C1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26N2O5/c1-15(2)23(17-7-8-19-20(13-17)31-12-11-30-19)25-21(27)9-10-26-22(28)14-16-5-3-4-6-18(16)24(26)29/h3-8,13,15,23H,9-12,14H2,1-2H3,(H,25,27)/t23-/m0/s1
InChIKeyTVOGOEQFEPHIGC-QHCPKHFHSA-N
MW422.48 g/mol
LogP2.89
Rot. Bonds6

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide (PubChem CID 9258574) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
PubChem CID9258574
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
SMILESCC(C)[C@H](NC(=O)CCN1C(=O)Cc2ccccc2C1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26N2O5/c1-15(2)23(17-7-8-19-20(13-17)31-12-11-30-19)25-21(27)9-10-26-22(28)14-16-5-3-4-6-18(16)24(26)29/h3-8,13,15,23H,9-12,14H2,1-2H3,(H,25,27)/t23-/m0/s1
InChIKeyTVOGOEQFEPHIGC-QHCPKHFHSA-N
XLogP2.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]propanamide
CID 11937671
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 9426622
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9369100
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9258397
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94553818
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
CID 134052781
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide
CID 9258039
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
CID 41189006
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135905115
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
2-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 60616411

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide (CID 9258574) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide is CC(C)[C@H](NC(=O)CCN1C(=O)Cc2ccccc2C1=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The InChIKey is TVOGOEQFEPHIGC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15(2)23(17-7-8-19-20(13-17)31-12-11-30-19)25-21(27)9-10-26-22(28)14-16-5-3-4-6-18(16)24(26)29/h3-8,13,15,23H,9-12,14H2,1-2H3,(H,25,27)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide has a molecular weight of 422.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 9258574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).