2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione

C25H26N2O4 — CID 7777470

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione
SMILESC[C@@H]1CCCC[C@H]1/N=C/C1C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21
InChIInChI=1S/C25H26N2O4/c1-16-6-2-5-9-21(16)26-13-20-18-7-3-4-8-19(18)24(28)27(25(20)29)14-17-10-11-22-23(12-17)31-15-30-22/h3-4,7-8,10-13,16,20-21H,2,5-6,9,14-15H2,1H3/b26-13+/t16-,20?,21-/m1/s1
InChIKeyBPUMKAHNNJXMKU-ZHJFNYFPSA-N
MW418.49 g/mol
LogP4.33
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione

2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione (PubChem CID 7777470) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione
PubChem CID7777470
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione
SMILESC[C@@H]1CCCC[C@H]1/N=C/C1C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21
InChIInChI=1S/C25H26N2O4/c1-16-6-2-5-9-21(16)26-13-20-18-7-3-4-8-19(18)24(28)27(25(20)29)14-17-10-11-22-23(12-17)31-15-30-22/h3-4,7-8,10-13,16,20-21H,2,5-6,9,14-15H2,1H3/b26-13+/t16-,20?,21-/m1/s1
InChIKeyBPUMKAHNNJXMKU-ZHJFNYFPSA-N
XLogP4.33
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione 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

2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7042190
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 6212304
2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one
CID 20854952
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007818
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552572
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007805
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431627
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 60525788

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione (CID 7777470) is 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione is C[C@@H]1CCCC[C@H]1/N=C/C1C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is BPUMKAHNNJXMKU-ZHJFNYFPSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16-6-2-5-9-21(16)26-13-20-18-7-3-4-8-19(18)24(28)27(25(20)29)14-17-10-11-22-23(12-17)31-15-30-22/h3-4,7-8,10-13,16,20-21H,2,5-6,9,14-15H2,1H3/b26-13+/t16-,20?,21-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione?
2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 418.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7777470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).