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

C30H25N3O5 — CID 71020769

IUPAC4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCO[C@@H]1CC2(CCOc3ccc(C#N)cc3)OC1(C)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C30H25N3O5/c1-29-24(36-2)15-30(38-29,13-14-37-20-10-7-18(16-31)8-11-20)26-25(29)27(34)33(28(26)35)23-12-9-19(17-32)21-5-3-4-6-22(21)23/h3-12,24-26H,13-15H2,1-2H3/t24-,25-,26+,29?,30?/m1/s1
InChIKeyKWAHSCWGUBAWNX-AHEUFVPCSA-N
MW507.55 g/mol
LogP4.10
Rot. Bonds6

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

4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 71020769) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID71020769
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCO[C@@H]1CC2(CCOc3ccc(C#N)cc3)OC1(C)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C30H25N3O5/c1-29-24(36-2)15-30(38-29,13-14-37-20-10-7-18(16-31)8-11-20)26-25(29)27(34)33(28(26)35)23-12-9-19(17-32)21-5-3-4-6-22(21)23/h3-12,24-26H,13-15H2,1-2H3/t24-,25-,26+,29?,30?/m1/s1
InChIKeyKWAHSCWGUBAWNX-AHEUFVPCSA-N
XLogP4.10
TPSA112.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 71020769) is 4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-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,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CO[C@@H]1CC2(CCOc3ccc(C#N)cc3)OC1(C)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is KWAHSCWGUBAWNX-AHEUFVPCSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-29-24(36-2)15-30(38-29,13-14-37-20-10-7-18(16-31)8-11-20)26-25(29)27(34)33(28(26)35)23-12-9-19(17-32)21-5-3-4-6-22(21)23/h3-12,24-26H,13-15H2,1-2H3/t24-,25-,26+,29?,30?/m1/s1.
What are the key properties of 4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 507.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 71020769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).