4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C31H27N3O3 — CID 70917530

IUPAC4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC12CCC(CCCc3ccc(C#N)cc3)(O1)[C@]1(C)C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]21
InChIInChI=1S/C31H27N3O3/c1-29-16-17-31(37-29,15-5-6-20-9-11-21(18-32)12-10-20)30(2)26(29)27(35)34(28(30)36)25-14-13-22(19-33)23-7-3-4-8-24(23)25/h3-4,7-14,26H,5-6,15-17H2,1-2H3/t26-,29?,30+,31?/m1/s1
InChIKeyYOPSBGPXMJAJGY-YUILXFBLSA-N
MW489.58 g/mol
LogP5.42
Rot. Bonds5

About 4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 70917530) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID70917530
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC12CCC(CCCc3ccc(C#N)cc3)(O1)[C@]1(C)C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]21
InChIInChI=1S/C31H27N3O3/c1-29-16-17-31(37-29,15-5-6-20-9-11-21(18-32)12-10-20)30(2)26(29)27(35)34(28(30)36)25-14-13-22(19-33)23-7-3-4-8-24(23)25/h3-4,7-14,26H,5-6,15-17H2,1-2H3/t26-,29?,30+,31?/m1/s1
InChIKeyYOPSBGPXMJAJGY-YUILXFBLSA-N
XLogP5.42
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.42
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,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 70917530) is 4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CC12CCC(CCCc3ccc(C#N)cc3)(O1)[C@]1(C)C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]21.
What is the InChIKey of 4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is YOPSBGPXMJAJGY-YUILXFBLSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-29-16-17-31(37-29,15-5-6-20-9-11-21(18-32)12-10-20)30(2)26(29)27(35)34(28(30)36)25-14-13-22(19-33)23-7-3-4-8-24(23)25/h3-4,7-14,26H,5-6,15-17H2,1-2H3/t26-,29?,30+,31?/m1/s1.
What are the key properties of 4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 489.58 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 70917530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).