methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate

C20H21N3O6 — CID 11177021

IUPACmethyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@](CCC(=O)Nc4cccc(C)n4)(O3)[C@H]2C1=O
InChIInChI=1S/C20H21N3O6/c1-11-4-3-5-13(21-11)22-14(24)7-9-20-8-6-12(29-20)16-17(20)19(27)23(18(16)26)10-15(25)28-2/h3-6,8,12,16-17H,7,9-10H2,1-2H3,(H,21,22,24)/t12-,16-,17+,20-/m0/s1
InChIKeyIGPPALYQEYIOLC-QIYNHLNTSA-N
MW399.40 g/mol
LogP0.59
Rot. Bonds6

About methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate

methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate (PubChem CID 11177021) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate
PubChem CID11177021
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Namemethyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@](CCC(=O)Nc4cccc(C)n4)(O3)[C@H]2C1=O
InChIInChI=1S/C20H21N3O6/c1-11-4-3-5-13(21-11)22-14(24)7-9-20-8-6-12(29-20)16-17(20)19(27)23(18(16)26)10-15(25)28-2/h3-6,8,12,16-17H,7,9-10H2,1-2H3,(H,21,22,24)/t12-,16-,17+,20-/m0/s1
InChIKeyIGPPALYQEYIOLC-QIYNHLNTSA-N
XLogP0.59
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate (CID 11177021) is methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate is COC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@](CCC(=O)Nc4cccc(C)n4)(O3)[C@H]2C1=O.
What is the InChIKey of methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate?
The InChIKey is IGPPALYQEYIOLC-QIYNHLNTSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-11-4-3-5-13(21-11)22-14(24)7-9-20-8-6-12(29-20)16-17(20)19(27)23(18(16)26)10-15(25)28-2/h3-6,8,12,16-17H,7,9-10H2,1-2H3,(H,21,22,24)/t12-,16-,17+,20-/m0/s1.
What are the key properties of methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate?
methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate has a molecular weight of 399.40 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4S,7R,7aS)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]acetate is sourced from PubChem (CID 11177021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).