4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C24H24N2O4 — CID 90702138

IUPAC4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCCC[C@@]12CC[C@@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C24H24N2O4/c1-2-9-23-10-11-24(30-23,12-13-27)20-19(23)21(28)26(22(20)29)18-8-7-15(14-25)16-5-3-4-6-17(16)18/h3-8,27-29H,2,9-13H2,1H3/t23-,24-/m0/s1
InChIKeyPWNVZWGAGZPUCY-ZEQRLZLVSA-N
MW404.47 g/mol
LogP4.31
Rot. Bonds5

About 4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 90702138) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID90702138
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCCC[C@@]12CC[C@@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C24H24N2O4/c1-2-9-23-10-11-24(30-23,12-13-27)20-19(23)21(28)26(22(20)29)18-8-7-15(14-25)16-5-3-4-6-17(16)18/h3-8,27-29H,2,9-13H2,1H3/t23-,24-/m0/s1
InChIKeyPWNVZWGAGZPUCY-ZEQRLZLVSA-N
XLogP4.31
TPSA98.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 90702138) is 4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CCC[C@@]12CC[C@@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is PWNVZWGAGZPUCY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-2-9-23-10-11-24(30-23,12-13-27)20-19(23)21(28)26(22(20)29)18-8-7-15(14-25)16-5-3-4-6-17(16)18/h3-8,27-29H,2,9-13H2,1H3/t23-,24-/m0/s1.
What are the key properties of 4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 404.47 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90702138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).