N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

C24H28N2O3 — CID 129376627

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C24H28N2O3/c1-15-7-3-12-20(16(15)2)25-21(27)13-6-14-26-23(28)18-10-4-8-17-9-5-11-19(22(17)18)24(26)29/h4-5,8-11,15-16,20H,3,6-7,12-14H2,1-2H3,(H,25,27)/t15-,16+,20-/m1/s1
InChIKeyDOQFKGRGAUALFQ-GQIGUUNPSA-N
MW392.50 g/mol
LogP4.16
Rot. Bonds5

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (PubChem CID 129376627) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
PubChem CID129376627
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C24H28N2O3/c1-15-7-3-12-20(16(15)2)25-21(27)13-6-14-26-23(28)18-10-4-8-17-9-5-11-19(22(17)18)24(26)29/h4-5,8-11,15-16,20H,3,6-7,12-14H2,1-2H3,(H,25,27)/t15-,16+,20-/m1/s1
InChIKeyDOQFKGRGAUALFQ-GQIGUUNPSA-N
XLogP4.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 20885427
3-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 729676
N-[(1R,2R)-2-methylcyclohexyl]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 7894076
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55531748
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375708
N-cyclohexyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-ethylbutanamide
CID 18156103
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3944520
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363122
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (CID 129376627) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The InChIKey is DOQFKGRGAUALFQ-GQIGUUNPSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-15-7-3-12-20(16(15)2)25-21(27)13-6-14-26-23(28)18-10-4-8-17-9-5-11-19(22(17)18)24(26)29/h4-5,8-11,15-16,20H,3,6-7,12-14H2,1-2H3,(H,25,27)/t15-,16+,20-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide has a molecular weight of 392.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is sourced from PubChem (CID 129376627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).