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

C21H23N3O6 — CID 101135966

IUPACmethyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate
SMILESCOC(=O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@](CCC(=O)Nc4cccc(C)n4)(O3)[C@@H]2C1=O
InChIInChI=1S/C21H23N3O6/c1-12-4-3-5-14(22-12)23-15(25)7-10-21-9-6-13(30-21)17-18(21)20(28)24(19(17)27)11-8-16(26)29-2/h3-6,9,13,17-18H,7-8,10-11H2,1-2H3,(H,22,23,25)/t13-,17+,18-,21-/m0/s1
InChIKeyCNXGXRGKXHNWGQ-OTUCFGOJSA-N
MW413.43 g/mol
LogP0.98
Rot. Bonds7

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

methyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate (PubChem CID 101135966) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate
PubChem CID101135966
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Namemethyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate
SMILESCOC(=O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@](CCC(=O)Nc4cccc(C)n4)(O3)[C@@H]2C1=O
InChIInChI=1S/C21H23N3O6/c1-12-4-3-5-14(22-12)23-15(25)7-10-21-9-6-13(30-21)17-18(21)20(28)24(19(17)27)11-8-16(26)29-2/h3-6,9,13,17-18H,7-8,10-11H2,1-2H3,(H,22,23,25)/t13-,17+,18-,21-/m0/s1
InChIKeyCNXGXRGKXHNWGQ-OTUCFGOJSA-N
XLogP0.98
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.98
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 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate?
The IUPAC name of methyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate (CID 101135966) is methyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate?
The canonical SMILES for methyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate is COC(=O)CCN1C(=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 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate?
The InChIKey is CNXGXRGKXHNWGQ-OTUCFGOJSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-12-4-3-5-14(22-12)23-15(25)7-10-21-9-6-13(30-21)17-18(21)20(28)24(19(17)27)11-8-16(26)29-2/h3-6,9,13,17-18H,7-8,10-11H2,1-2H3,(H,22,23,25)/t13-,17+,18-,21-/m0/s1.
What are the key properties of methyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate?
methyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate has a molecular weight of 413.43 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,4S,7R,7aR)-7-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propanoate is sourced from PubChem (CID 101135966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).