2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate

C23H22N2O6S — CID 91515666

IUPAC2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate
SMILESCC12CCC(CCOS(C)(=O)=O)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C23H22N2O6S/c1-22-9-10-23(31-22,11-12-30-32(2,28)29)19-18(22)20(26)25(21(19)27)17-8-7-14(13-24)15-5-3-4-6-16(15)17/h3-8,26-27H,9-12H2,1-2H3
InChIKeyFNKYOQKQTPHJBM-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.51
Rot. Bonds5

About 2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate

2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate (PubChem CID 91515666) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate
PubChem CID91515666
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate
SMILESCC12CCC(CCOS(C)(=O)=O)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C23H22N2O6S/c1-22-9-10-23(31-22,11-12-30-32(2,28)29)19-18(22)20(26)25(21(19)27)17-8-7-14(13-24)15-5-3-4-6-16(15)17/h3-8,26-27H,9-12H2,1-2H3
InChIKeyFNKYOQKQTPHJBM-UHFFFAOYSA-N
XLogP3.51
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90846487
methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
CID 91018438
4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90823078
4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91061311
4-[(4R,7R)-4-[2-(4-formyl-2-methoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90690383
4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[(7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91490064
4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90800777
2-[(7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(2-hydroxyphenyl)acetamide
CID 90989916
5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90877756
CID 91291754
CID 91291754
4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91197568
5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91599615

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate (CID 91515666) is 2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate is CC12CCC(CCOS(C)(=O)=O)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate?
The InChIKey is FNKYOQKQTPHJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-22-9-10-23(31-22,11-12-30-32(2,28)29)19-18(22)20(26)25(21(19)27)17-8-7-14(13-24)15-5-3-4-6-16(15)17/h3-8,26-27H,9-12H2,1-2H3.
What are the key properties of 2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate?
2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate has a molecular weight of 454.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 91515666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).