(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

C22H22N2O3 — CID 169494493

IUPAC(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C22H22N2O3/c1-21-17-7-8-18(27-17)22(21,2)20(26)24(19(21)25)16-5-3-14(4-6-16)13-15-9-11-23-12-10-15/h3-6,9-12,17-18H,7-8,13H2,1-2H3/t17-,18+,21+,22-
InChIKeyDZGUDPKHBIPNCC-MTIDIVMFSA-N
MW362.43 g/mol
LogP3.12
Rot. Bonds3

About (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 169494493) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID169494493
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C22H22N2O3/c1-21-17-7-8-18(27-17)22(21,2)20(26)24(19(21)25)16-5-3-14(4-6-16)13-15-9-11-23-12-10-15/h3-6,9-12,17-18H,7-8,13H2,1-2H3/t17-,18+,21+,22-
InChIKeyDZGUDPKHBIPNCC-MTIDIVMFSA-N
XLogP3.12
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 169494493) is (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is DZGUDPKHBIPNCC-MTIDIVMFSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-21-17-7-8-18(27-17)22(21,2)20(26)24(19(21)25)16-5-3-14(4-6-16)13-15-9-11-23-12-10-15/h3-6,9-12,17-18H,7-8,13H2,1-2H3/t17-,18+,21+,22-.
What are the key properties of (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 362.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 169494493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).