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

C31H28N4O4 — CID 70917571

IUPAC4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@]12CC[C@](CCOC3=NN(c4ccccc4)CC3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C31H28N4O4/c1-30-14-15-31(39-30,16-18-38-25-13-17-34(33-25)21-7-3-2-4-8-21)27-26(30)28(36)35(29(27)37)24-12-11-20(19-32)22-9-5-6-10-23(22)24/h2-12,26-27H,13-18H2,1H3/t26-,27+,30-,31-/m1/s1
InChIKeyMTRXIYYJNIAZEP-QGBBYCRPSA-N
MW520.59 g/mol
LogP4.77
Rot. Bonds5

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

4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 70917571) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID70917571
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@]12CC[C@](CCOC3=NN(c4ccccc4)CC3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C31H28N4O4/c1-30-14-15-31(39-30,16-18-38-25-13-17-34(33-25)21-7-3-2-4-8-21)27-26(30)28(36)35(29(27)37)24-12-11-20(19-32)22-9-5-6-10-23(22)24/h2-12,26-27H,13-18H2,1H3/t26-,27+,30-,31-/m1/s1
InChIKeyMTRXIYYJNIAZEP-QGBBYCRPSA-N
XLogP4.77
TPSA95.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.77
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,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 70917571) is 4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@]12CC[C@](CCOC3=NN(c4ccccc4)CC3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is MTRXIYYJNIAZEP-QGBBYCRPSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-30-14-15-31(39-30,16-18-38-25-13-17-34(33-25)21-7-3-2-4-8-21)27-26(30)28(36)35(29(27)37)24-12-11-20(19-32)22-9-5-6-10-23(22)24/h2-12,26-27H,13-18H2,1H3/t26-,27+,30-,31-/m1/s1.
What are the key properties of 4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 520.59 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 70917571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).