5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C28H26N6O3 — CID 142266865

IUPAC5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESCC1=CC2=NN(CC[C@@]34CC[C@@](C)(O3)[C@H]3C(=O)N(c5ccc(C#N)c6ncccc56)C(=O)[C@H]34)NC2C=C1
InChIInChI=1S/C28H26N6O3/c1-16-5-7-19-20(14-16)32-33(31-19)13-11-28-10-9-27(2,37-28)22-23(28)26(36)34(25(22)35)21-8-6-17(15-29)24-18(21)4-3-12-30-24/h3-8,12,14,19,22-23,31H,9-11,13H2,1-2H3/t19?,22-,23+,27-,28-/m1/s1
InChIKeyWPTRARVIFZMHIU-PAZHSVLCSA-N
MW494.56 g/mol
LogP2.98
Rot. Bonds4

About 5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 142266865) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID142266865
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESCC1=CC2=NN(CC[C@@]34CC[C@@](C)(O3)[C@H]3C(=O)N(c5ccc(C#N)c6ncccc56)C(=O)[C@H]34)NC2C=C1
InChIInChI=1S/C28H26N6O3/c1-16-5-7-19-20(14-16)32-33(31-19)13-11-28-10-9-27(2,37-28)22-23(28)26(36)34(25(22)35)21-8-6-17(15-29)24-18(21)4-3-12-30-24/h3-8,12,14,19,22-23,31H,9-11,13H2,1-2H3/t19?,22-,23+,27-,28-/m1/s1
InChIKeyWPTRARVIFZMHIU-PAZHSVLCSA-N
XLogP2.98
TPSA110.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 142266865) is 5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is CC1=CC2=NN(CC[C@@]34CC[C@@](C)(O3)[C@H]3C(=O)N(c5ccc(C#N)c6ncccc56)C(=O)[C@H]34)NC2C=C1.
What is the InChIKey of 5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is WPTRARVIFZMHIU-PAZHSVLCSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-16-5-7-19-20(14-16)32-33(31-19)13-11-28-10-9-27(2,37-28)22-23(28)26(36)34(25(22)35)21-8-6-17(15-29)24-18(21)4-3-12-30-24/h3-8,12,14,19,22-23,31H,9-11,13H2,1-2H3/t19?,22-,23+,27-,28-/m1/s1.
What are the key properties of 5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 494.56 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,7R,7aR)-4-methyl-7-[2-(5-methyl-1,7a-dihydrobenzotriazol-2-yl)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 142266865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).