(4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C33H27N3O9 — CID 101398134

IUPAC(4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C(C(=O)N1Cc1cc(CN3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4O3)cc(CN3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4O3)c1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C33H27N3O9/c37-28-22-16-1-2-17(43-16)23(22)29(38)34(28)10-13-7-14(11-35-30(39)24-18-3-4-19(44-18)25(24)31(35)40)9-15(8-13)12-36-32(41)26-20-5-6-21(45-20)27(26)33(36)42/h1-9,16-27H,10-12H2/t16-,17+,18-,19+,20-,21+,22?,23?,24?,25?,26?,27?
InChIKeyTVLHRTXYKCJPGO-MVAVVEJHSA-N
MW609.59 g/mol
LogP0.00
Rot. Bonds6

About (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 101398134) has the molecular formula C33H27N3O9 and a molecular weight of 609.59 g/mol. Its IUPAC name is (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID101398134
Molecular FormulaC33H27N3O9
Molecular Weight609.59 g/mol
Exact Mass609.17
IUPAC Name(4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C(C(=O)N1Cc1cc(CN3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4O3)cc(CN3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4O3)c1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C33H27N3O9/c37-28-22-16-1-2-17(43-16)23(22)29(38)34(28)10-13-7-14(11-35-30(39)24-18-3-4-19(44-18)25(24)31(35)40)9-15(8-13)12-36-32(41)26-20-5-6-21(45-20)27(26)33(36)42/h1-9,16-27H,10-12H2/t16-,17+,18-,19+,20-,21+,22?,23?,24?,25?,26?,27?
InChIKeyTVLHRTXYKCJPGO-MVAVVEJHSA-N
XLogP0.00
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.59
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 101398134) is (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C(C(=O)N1Cc1cc(CN3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4O3)cc(CN3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4O3)c1)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is TVLHRTXYKCJPGO-MVAVVEJHSA-N. The full InChI is InChI=1S/C33H27N3O9/c37-28-22-16-1-2-17(43-16)23(22)29(38)34(28)10-13-7-14(11-35-30(39)24-18-3-4-19(44-18)25(24)31(35)40)9-15(8-13)12-36-32(41)26-20-5-6-21(45-20)27(26)33(36)42/h1-9,16-27H,10-12H2/t16-,17+,18-,19+,20-,21+,22?,23?,24?,25?,26?,27?.
What are the key properties of (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 609.59 g/mol, XLogP of 0.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 101398134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).