Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate

C18H21NO3Se — CID 135001235

IUPACSe-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate
SMILESC[Se]C(=O)C1Cc2cc(C(C)=O)c(C(C)=O)cc2[C@H]2CCCN12
InChIInChI=1S/C18H21NO3Se/c1-10(20)13-7-12-8-17(18(22)23-3)19-6-4-5-16(19)15(12)9-14(13)11(2)21/h7,9,16-17H,4-6,8H2,1-3H3/t16-,17?/m1/s1
InChIKeyBDNYAGRNYIMLGW-TZHYSIJRSA-N
MW378.33 g/mol
LogP2.43
Rot. Bonds4

About Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate

Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate (PubChem CID 135001235) has the molecular formula C18H21NO3Se and a molecular weight of 378.33 g/mol. Its IUPAC name is Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate.

Molecular Properties

Compound NameSe-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate
PubChem CID135001235
Molecular FormulaC18H21NO3Se
Molecular Weight378.33 g/mol
Exact Mass379.07
IUPAC NameSe-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate
SMILESC[Se]C(=O)C1Cc2cc(C(C)=O)c(C(C)=O)cc2[C@H]2CCCN12
InChIInChI=1S/C18H21NO3Se/c1-10(20)13-7-12-8-17(18(22)23-3)19-6-4-5-16(19)15(12)9-14(13)11(2)21/h7,9,16-17H,4-6,8H2,1-3H3/t16-,17?/m1/s1
InChIKeyBDNYAGRNYIMLGW-TZHYSIJRSA-N
XLogP2.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tu-100
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CID 121491838
1,10a-Dihydropyrrolo[1,2-b]isoquinoline-3,10[2H,5H]-dione
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Frequently Asked Questions

What is the IUPAC name of Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate?
The IUPAC name of Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate (CID 135001235) is Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate.
What is the SMILES notation for Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate?
The canonical SMILES for Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate is C[Se]C(=O)C1Cc2cc(C(C)=O)c(C(C)=O)cc2[C@H]2CCCN12.
What is the InChIKey of Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate?
The InChIKey is BDNYAGRNYIMLGW-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H21NO3Se/c1-10(20)13-7-12-8-17(18(22)23-3)19-6-4-5-16(19)15(12)9-14(13)11(2)21/h7,9,16-17H,4-6,8H2,1-3H3/t16-,17?/m1/s1.
What are the key properties of Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate?
Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate has a molecular weight of 378.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Se-methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboselenoate is sourced from PubChem (CID 135001235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).