[2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

C21H34N3O5P — CID 118461485

IUPAC[2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
SMILESCC/N=C/OP(OCCN1C(=O)[C@@H]2[C@H](C1=O)C1(C)C=CC2(C)O1)N(C(C)C)C(C)C
InChIInChI=1S/C21H34N3O5P/c1-8-22-13-28-30(24(14(2)3)15(4)5)27-12-11-23-18(25)16-17(19(23)26)21(7)10-9-20(16,6)29-21/h9-10,13-17H,8,11-12H2,1-7H3/b22-13+/t16-,17+,20?,21?,30?
InChIKeyCYICYAMMJZTRRO-SQPBVBAMSA-N
MW439.49 g/mol
LogP3.13
Rot. Bonds10

About [2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

[2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (PubChem CID 118461485) has the molecular formula C21H34N3O5P and a molecular weight of 439.49 g/mol. Its IUPAC name is [2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.

Molecular Properties

Compound Name[2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
PubChem CID118461485
Molecular FormulaC21H34N3O5P
Molecular Weight439.49 g/mol
Exact Mass439.22
IUPAC Name[2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
SMILESCC/N=C/OP(OCCN1C(=O)[C@@H]2[C@H](C1=O)C1(C)C=CC2(C)O1)N(C(C)C)C(C)C
InChIInChI=1S/C21H34N3O5P/c1-8-22-13-28-30(24(14(2)3)15(4)5)27-12-11-23-18(25)16-17(19(23)26)21(7)10-9-20(16,6)29-21/h9-10,13-17H,8,11-12H2,1-7H3/b22-13+/t16-,17+,20?,21?,30?
InChIKeyCYICYAMMJZTRRO-SQPBVBAMSA-N
XLogP3.13
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The IUPAC name of [2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (CID 118461485) is [2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.
What is the SMILES notation for [2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The canonical SMILES for [2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is CC/N=C/OP(OCCN1C(=O)[C@@H]2[C@H](C1=O)C1(C)C=CC2(C)O1)N(C(C)C)C(C)C.
What is the InChIKey of [2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The InChIKey is CYICYAMMJZTRRO-SQPBVBAMSA-N. The full InChI is InChI=1S/C21H34N3O5P/c1-8-22-13-28-30(24(14(2)3)15(4)5)27-12-11-23-18(25)16-17(19(23)26)21(7)10-9-20(16,6)29-21/h9-10,13-17H,8,11-12H2,1-7H3/b22-13+/t16-,17+,20?,21?,30?.
What are the key properties of [2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
[2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate has a molecular weight of 439.49 g/mol, XLogP of 3.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethoxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is sourced from PubChem (CID 118461485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).