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

C28H22N4O6 — CID 10239280

IUPAC5-[(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
SMILESCC12OC(CCOc3noc4ccccc34)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)[C@@H]12
InChIInChI=1S/C28H22N4O6/c1-27-20(33)13-28(38-27,10-12-36-24-17-5-2-3-7-19(17)37-31-24)22-21(27)25(34)32(26(22)35)18-9-8-15(14-29)23-16(18)6-4-11-30-23/h2-9,11,20-22,33H,10,12-13H2,1H3/t20-,21-,22+,27?,28?/m1/s1
InChIKeyMTNXXFLGDOQRLP-STWHLOTBSA-N
MW510.51 g/mol
LogP3.11
Rot. Bonds5

About 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

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 (PubChem CID 10239280) has the molecular formula C28H22N4O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID10239280
Molecular FormulaC28H22N4O6
Molecular Weight510.51 g/mol
Exact Mass510.15
IUPAC Name5-[(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
SMILESCC12OC(CCOc3noc4ccccc34)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)[C@@H]12
InChIInChI=1S/C28H22N4O6/c1-27-20(33)13-28(38-27,10-12-36-24-17-5-2-3-7-19(17)37-31-24)22-21(27)25(34)32(26(22)35)18-9-8-15(14-29)23-16(18)6-4-11-30-23/h2-9,11,20-22,33H,10,12-13H2,1H3/t20-,21-,22+,27?,28?/m1/s1
InChIKeyMTNXXFLGDOQRLP-STWHLOTBSA-N
XLogP3.11
TPSA138.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 152941133
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
4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68902786
(3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59922217
4-[(5S,7aS)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 142104856
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
2-[5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 22283804
5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 142267027
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
4-[7-(2-hydroxyethyl)-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12OC(CCOc3noc4ccccc34)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is MTNXXFLGDOQRLP-STWHLOTBSA-N. The full InChI is InChI=1S/C28H22N4O6/c1-27-20(33)13-28(38-27,10-12-36-24-17-5-2-3-7-19(17)37-31-24)22-21(27)25(34)32(26(22)35)18-9-8-15(14-29)23-16(18)6-4-11-30-23/h2-9,11,20-22,33H,10,12-13H2,1H3/t20-,21-,22+,27?,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 510.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10239280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).