(3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one

C29H26N2O6 — CID 146683259

IUPAC(3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1cc([C@H]2c3ccccc3C(=O)N3C[C@H](C(=O)c4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIInChI=1S/C29H26N2O6/c1-17(32)30-14-22-26(19-12-24(35-2)28-25(13-19)36-16-37-28)20-10-6-7-11-21(20)29(34)31(22)15-23(30)27(33)18-8-4-3-5-9-18/h3-13,22-23,26H,14-16H2,1-2H3/t22-,23-,26+/m1/s1
InChIKeyIDANOMWCBLGPHR-PLXFJCCSSA-N
MW498.54 g/mol
LogP3.49
Rot. Bonds4

About (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one

(3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one (PubChem CID 146683259) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
PubChem CID146683259
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name(3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1cc([C@H]2c3ccccc3C(=O)N3C[C@H](C(=O)c4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIInChI=1S/C29H26N2O6/c1-17(32)30-14-22-26(19-12-24(35-2)28-25(13-19)36-16-37-28)20-10-6-7-11-21(20)29(34)31(22)15-23(30)27(33)18-8-4-3-5-9-18/h3-13,22-23,26H,14-16H2,1-2H3/t22-,23-,26+/m1/s1
InChIKeyIDANOMWCBLGPHR-PLXFJCCSSA-N
XLogP3.49
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one with MolForge

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Related Compounds

1-{7-Methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 9870370
1-{6-Methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21363697
1-{12-Oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21363714
Chrysosporazine D
CID 146683261
Chrysosporazine C
CID 146683260
1-{5-Methyl-12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860366
1-{4-Fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860370
1-{5-Fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860371
1-{4,6-Dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
CID 24860373
2-[3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-3-oxo-propyl]-benzo[de]isoquinoline-1,3-dione
CID 2906407
Chrysosporazine A
CID 146683258
(4-{(S)-4-[(S)-1-(4-Benzo[1,3]dioxol-5-ylmethyl-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-piperidin-1-yl)-o-tolyl-methanone
CID 456319

Frequently Asked Questions

What is the IUPAC name of (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one (CID 146683259) is (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one is COc1cc([C@H]2c3ccccc3C(=O)N3C[C@H](C(=O)c4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2.
What is the InChIKey of (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is IDANOMWCBLGPHR-PLXFJCCSSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-17(32)30-14-22-26(19-12-24(35-2)28-25(13-19)36-16-37-28)20-10-6-7-11-21(20)29(34)31(22)15-23(30)27(33)18-8-4-3-5-9-18/h3-13,22-23,26H,14-16H2,1-2H3/t22-,23-,26+/m1/s1.
What are the key properties of (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
(3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one has a molecular weight of 498.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 146683259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).