4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione

C26H30N2O3 — CID 11909136

IUPAC4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3C(/C=N/[C@@H]3CCC[C@@H](C)[C@H]3C)C2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-17-7-6-10-24(18(17)2)27-15-23-21-8-4-5-9-22(21)25(29)28(26(23)30)16-19-11-13-20(31-3)14-12-19/h4-5,8-9,11-15,17-18,23-24H,6-7,10,16H2,1-3H3/b27-15+/t17-,18-,23?,24-/m1/s1
InChIKeyJRRDZORUMNGPTQ-MEOUJUAISA-N
MW418.54 g/mol
LogP4.86
Rot. Bonds5

About 4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione

4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione (PubChem CID 11909136) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
PubChem CID11909136
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3C(/C=N/[C@@H]3CCC[C@@H](C)[C@H]3C)C2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-17-7-6-10-24(18(17)2)27-15-23-21-8-4-5-9-22(21)25(29)28(26(23)30)16-19-11-13-20(31-3)14-12-19/h4-5,8-9,11-15,17-18,23-24H,6-7,10,16H2,1-3H3/b27-15+/t17-,18-,23?,24-/m1/s1
InChIKeyJRRDZORUMNGPTQ-MEOUJUAISA-N
XLogP4.86
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 7777470
(4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7596216
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7640336
(4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione
CID 40815269
(7R)-7-amino-5-[(4-methoxyphenyl)methyl]-7H-benzo[d][1]benzazepin-6-one
CID 69040290
(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 7278906
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057842
2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7042190
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione (CID 11909136) is 4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione is COc1ccc(CN2C(=O)c3ccccc3C(/C=N/[C@@H]3CCC[C@@H](C)[C@H]3C)C2=O)cc1.
What is the InChIKey of 4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is JRRDZORUMNGPTQ-MEOUJUAISA-N. The full InChI is InChI=1S/C26H30N2O3/c1-17-7-6-10-24(18(17)2)27-15-23-21-8-4-5-9-22(21)25(29)28(26(23)30)16-19-11-13-20(31-3)14-12-19/h4-5,8-9,11-15,17-18,23-24H,6-7,10,16H2,1-3H3/b27-15+/t17-,18-,23?,24-/m1/s1.
What are the key properties of 4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione?
4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 418.54 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 11909136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).