ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C19H25N3O5 — CID 155501519

IUPACethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H25N3O5/c1-4-27-18(25)16-11(2)5-6-13-8-21(9-14(13)16)15(23)10-22-7-12(3)17(24)20-19(22)26/h5-7,11,13-14,16H,4,8-10H2,1-3H3,(H,20,24,26)/t11-,13-,14-,16-/m0/s1
InChIKeyGZLUZXLJRCOQAW-PCBIJLKTSA-N
MW375.43 g/mol
LogP0.30
Rot. Bonds4

About ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 155501519) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID155501519
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H25N3O5/c1-4-27-18(25)16-11(2)5-6-13-8-21(9-14(13)16)15(23)10-22-7-12(3)17(24)20-19(22)26/h5-7,11,13-14,16H,4,8-10H2,1-3H3,(H,20,24,26)/t11-,13-,14-,16-/m0/s1
InChIKeyGZLUZXLJRCOQAW-PCBIJLKTSA-N
XLogP0.30
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 155501519) is ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is GZLUZXLJRCOQAW-PCBIJLKTSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-4-27-18(25)16-11(2)5-6-13-8-21(9-14(13)16)15(23)10-22-7-12(3)17(24)20-19(22)26/h5-7,11,13-14,16H,4,8-10H2,1-3H3,(H,20,24,26)/t11-,13-,14-,16-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 155501519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).