4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C30H28N2O4 — CID 68906763

IUPAC4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCc1cccc(OCC[C@]23CC[C@](C)(O2)[C@@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@@H]23)c1C
InChIInChI=1S/C30H28N2O4/c1-18-7-6-10-24(19(18)2)35-16-15-30-14-13-29(3,36-30)25-26(30)28(34)32(27(25)33)23-12-11-20(17-31)21-8-4-5-9-22(21)23/h4-12,25-26H,13-16H2,1-3H3/t25-,26+,29-,30-/m0/s1
InChIKeyUWWQNOYMSRLDGR-ZDIDPRFDSA-N
MW480.56 g/mol
LogP5.22
Rot. Bonds5

About 4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 68906763) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID68906763
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCc1cccc(OCC[C@]23CC[C@](C)(O2)[C@@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@@H]23)c1C
InChIInChI=1S/C30H28N2O4/c1-18-7-6-10-24(19(18)2)35-16-15-30-14-13-29(3,36-30)25-26(30)28(34)32(27(25)33)23-12-11-20(17-31)21-8-4-5-9-22(21)23/h4-12,25-26H,13-16H2,1-3H3/t25-,26+,29-,30-/m0/s1
InChIKeyUWWQNOYMSRLDGR-ZDIDPRFDSA-N
XLogP5.22
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 68906763) is 4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is Cc1cccc(OCC[C@]23CC[C@](C)(O2)[C@@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@@H]23)c1C.
What is the InChIKey of 4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is UWWQNOYMSRLDGR-ZDIDPRFDSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-18-7-6-10-24(19(18)2)35-16-15-30-14-13-29(3,36-30)25-26(30)28(34)32(27(25)33)23-12-11-20(17-31)21-8-4-5-9-22(21)23/h4-12,25-26H,13-16H2,1-3H3/t25-,26+,29-,30-/m0/s1.
What are the key properties of 4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 480.56 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 68906763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).