(3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C14H14N2O3 — CID 11874278

IUPAC(3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1Cc1ccncc1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C14H14N2O3/c17-13-11-9-1-2-10(19-9)12(11)14(18)16(13)7-8-3-5-15-6-4-8/h3-6,9-12H,1-2,7H2/t9-,10+,11-,12-/m0/s1
InChIKeyHTMHCYIBYXFDHW-USZNOCQGSA-N
MW258.28 g/mol
LogP0.74
Rot. Bonds2

About (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 11874278) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID11874278
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1Cc1ccncc1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C14H14N2O3/c17-13-11-9-1-2-10(19-9)12(11)14(18)16(13)7-8-3-5-15-6-4-8/h3-6,9-12H,1-2,7H2/t9-,10+,11-,12-/m0/s1
InChIKeyHTMHCYIBYXFDHW-USZNOCQGSA-N
XLogP0.74
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 27451087
5-benzyl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4615837
(3S)-3-amino-1-(pyridin-4-ylmethyl)piperidine-2,6-dione
CID 39221150
(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52946686
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide
CID 163665002
(3aR,4S,7S,7aS)-2-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273729
(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98090950
(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51428256
2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 17023453
(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51428257
(1S,2R,6S,7R)-4-[[4-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722034

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 11874278) is (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccncc1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is HTMHCYIBYXFDHW-USZNOCQGSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-13-11-9-1-2-10(19-9)12(11)14(18)16(13)7-8-3-5-15-6-4-8/h3-6,9-12H,1-2,7H2/t9-,10+,11-,12-/m0/s1.
What are the key properties of (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 258.28 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11874278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).