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

C30H26N2O6 — CID 90690383

IUPAC4-[(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
SMILESCOc1cc(C=O)ccc1OCC[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C30H26N2O6/c1-29-11-12-30(38-29,13-14-37-23-10-7-18(17-33)15-24(23)36-2)26-25(29)27(34)32(28(26)35)22-9-8-19(16-31)20-5-3-4-6-21(20)22/h3-10,15,17,34-35H,11-14H2,1-2H3/t29-,30-/m1/s1
InChIKeyLDBIUYOHVCSREJ-LOYHVIPDSA-N
MW510.55 g/mol
LogP5.44
Rot. Bonds7

About 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

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 (PubChem CID 90690383) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID90690383
Molecular FormulaC30H26N2O6
Molecular Weight510.55 g/mol
Exact Mass510.18
IUPAC Name4-[(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
SMILESCOc1cc(C=O)ccc1OCC[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C30H26N2O6/c1-29-11-12-30(38-29,13-14-37-23-10-7-18(17-33)15-24(23)36-2)26-25(29)27(34)32(28(26)35)22-9-8-19(16-31)20-5-3-4-6-21(20)22/h3-10,15,17,34-35H,11-14H2,1-2H3/t29-,30-/m1/s1
InChIKeyLDBIUYOHVCSREJ-LOYHVIPDSA-N
XLogP5.44
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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

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-[(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
4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91219555
2-[1,3-dihydroxy-4-methyl-7-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91608170
[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate
CID 91605606
5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile
CID 91529714
4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid
CID 91249551
4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90829307
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C=O)ccc1OCC[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 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?
The InChIKey is LDBIUYOHVCSREJ-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-29-11-12-30(38-29,13-14-37-23-10-7-18(17-33)15-24(23)36-2)26-25(29)27(34)32(28(26)35)22-9-8-19(16-31)20-5-3-4-6-21(20)22/h3-10,15,17,34-35H,11-14H2,1-2H3/t29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 510.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90690383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).