(3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one

C33H32N2O9 — CID 146684651

IUPAC(3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one
SMILESCOc1cc(C[C@H]2CN3C(=O)[C@@]4(O[C@H]4c4ccccc4)[C@H](c4cc(OC)c5c(c4)OCO5)[C@H]3CN2C(C)=O)cc2c1OCO2
InChIInChI=1S/C33H32N2O9/c1-18(36)34-15-23-28(21-12-25(39-3)30-27(13-21)41-17-43-30)33(31(44-33)20-7-5-4-6-8-20)32(37)35(23)14-22(34)9-19-10-24(38-2)29-26(11-19)40-16-42-29/h4-8,10-13,22-23,28,31H,9,14-17H2,1-3H3/t22-,23+,28+,31-,33+/m0/s1
InChIKeyIKMTWSYMQMGXCQ-HGSJAIJISA-N
MW600.62 g/mol
LogP3.44
Rot. Bonds6

About (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one

(3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one (PubChem CID 146684651) has the molecular formula C33H32N2O9 and a molecular weight of 600.62 g/mol. Its IUPAC name is (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one.

Molecular Properties

Compound Name(3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one
PubChem CID146684651
Molecular FormulaC33H32N2O9
Molecular Weight600.62 g/mol
Exact Mass600.21
IUPAC Name(3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one
SMILESCOc1cc(C[C@H]2CN3C(=O)[C@@]4(O[C@H]4c4ccccc4)[C@H](c4cc(OC)c5c(c4)OCO5)[C@H]3CN2C(C)=O)cc2c1OCO2
InChIInChI=1S/C33H32N2O9/c1-18(36)34-15-23-28(21-12-25(39-3)30-27(13-21)41-17-43-30)33(31(44-33)20-7-5-4-6-8-20)32(37)35(23)14-22(34)9-19-10-24(38-2)29-26(11-19)40-16-42-29/h4-8,10-13,22-23,28,31H,9,14-17H2,1-3H3/t22-,23+,28+,31-,33+/m0/s1
InChIKeyIKMTWSYMQMGXCQ-HGSJAIJISA-N
XLogP3.44
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.62
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one with MolForge

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Related Compounds

1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 163127971
1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 146683261
5-acetyl-6-benzyl-10-hydroxy-13-methoxy-11-phenyl-15,17-dioxa-5,8-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),12,14(18)-trien-9-one
CID 163135030
(E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 166633795
1-[(2S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 139586352
1-[4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 162973459
(E)-1-[(2S,5S)-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 169492350
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167770393
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
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N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
CID 50951645
[(1R,3S,3aS,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
CID 50973682

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one?
The IUPAC name of (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one (CID 146684651) is (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one.
What is the SMILES notation for (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one?
The canonical SMILES for (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one is COc1cc(C[C@H]2CN3C(=O)[C@@]4(O[C@H]4c4ccccc4)[C@H](c4cc(OC)c5c(c4)OCO5)[C@H]3CN2C(C)=O)cc2c1OCO2.
What is the InChIKey of (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one?
The InChIKey is IKMTWSYMQMGXCQ-HGSJAIJISA-N. The full InChI is InChI=1S/C33H32N2O9/c1-18(36)34-15-23-28(21-12-25(39-3)30-27(13-21)41-17-43-30)33(31(44-33)20-7-5-4-6-8-20)32(37)35(23)14-22(34)9-19-10-24(38-2)29-26(11-19)40-16-42-29/h4-8,10-13,22-23,28,31H,9,14-17H2,1-3H3/t22-,23+,28+,31-,33+/m0/s1.
What are the key properties of (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one?
(3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one has a molecular weight of 600.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one is sourced from PubChem (CID 146684651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).