5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C20H17N3O3 — CID 142267027

IUPAC5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@]12CC[C@](C)(O1)C1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)C12
InChIInChI=1S/C20H17N3O3/c1-19-7-8-20(2,26-19)15-14(19)17(24)23(18(15)25)13-6-5-11(10-21)16-12(13)4-3-9-22-16/h3-6,9,14-15H,7-8H2,1-2H3/t14?,15?,19-,20+
InChIKeyZWYSLQDGPXYYHC-QLVYRUQHSA-N
MW347.37 g/mol
LogP2.55
Rot. Bonds1

About 5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 142267027) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID142267027
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@]12CC[C@](C)(O1)C1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)C12
InChIInChI=1S/C20H17N3O3/c1-19-7-8-20(2,26-19)15-14(19)17(24)23(18(15)25)13-6-5-11(10-21)16-12(13)4-3-9-22-16/h3-6,9,14-15H,7-8H2,1-2H3/t14?,15?,19-,20+
InChIKeyZWYSLQDGPXYYHC-QLVYRUQHSA-N
XLogP2.55
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,4S,5R,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 158463713
5-[(3aS,4S,5S,7R,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 158463714
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
4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid
CID 68544335
5-[(3aS,5R,7aR)-7-[2-(1,2-benzoxazol-3-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 10239280
5-[(3aS,4S,5R,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 23395116
4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 70917478
4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 163487065
2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
CID 173091634
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
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
4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68541066

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 142267027) is 5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is C[C@]12CC[C@](C)(O1)C1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)C12.
What is the InChIKey of 5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is ZWYSLQDGPXYYHC-QLVYRUQHSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-19-7-8-20(2,26-19)15-14(19)17(24)23(18(15)25)13-6-5-11(10-21)16-12(13)4-3-9-22-16/h3-6,9,14-15H,7-8H2,1-2H3/t14?,15?,19-,20+.
What are the key properties of 5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 142267027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).