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

C29H28N2O5 — CID 146683260

IUPAC(3S,11S,11aS)-2-acetyl-3-benzyl-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](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIInChI=1S/C29H28N2O5/c1-18(32)30-16-24-27(20-13-25(34-2)28-26(14-20)35-17-36-28)22-10-6-7-11-23(22)29(33)31(24)15-21(30)12-19-8-4-3-5-9-19/h3-11,13-14,21,24,27H,12,15-17H2,1-2H3/t21-,24+,27-/m0/s1
InChIKeySLVWEXQROXQSAD-WBWMCNGVSA-N
MW484.55 g/mol
LogP3.85
Rot. Bonds4

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

(3S,11S,11aS)-2-acetyl-3-benzyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one (PubChem CID 146683260) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is (3S,11S,11aS)-2-acetyl-3-benzyl-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(3S,11S,11aS)-2-acetyl-3-benzyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
PubChem CID146683260
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name(3S,11S,11aS)-2-acetyl-3-benzyl-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](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIInChI=1S/C29H28N2O5/c1-18(32)30-16-24-27(20-13-25(34-2)28-26(14-20)35-17-36-28)22-10-6-7-11-23(22)29(33)31(24)15-21(30)12-19-8-4-3-5-9-19/h3-11,13-14,21,24,27H,12,15-17H2,1-2H3/t21-,24+,27-/m0/s1
InChIKeySLVWEXQROXQSAD-WBWMCNGVSA-N
XLogP3.85
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,11S,11aS)-2-acetyl-3-benzyl-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
Hancockiamide C
CID 166625282
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
[(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate
CID 57393385
Chrysosporazine A
CID 146683258
Chrysosporazine B
CID 146683259

Frequently Asked Questions

What is the IUPAC name of (3S,11S,11aS)-2-acetyl-3-benzyl-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 (3S,11S,11aS)-2-acetyl-3-benzyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one (CID 146683260) is (3S,11S,11aS)-2-acetyl-3-benzyl-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 (3S,11S,11aS)-2-acetyl-3-benzyl-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 (3S,11S,11aS)-2-acetyl-3-benzyl-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](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2.
What is the InChIKey of (3S,11S,11aS)-2-acetyl-3-benzyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is SLVWEXQROXQSAD-WBWMCNGVSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-18(32)30-16-24-27(20-13-25(34-2)28-26(14-20)35-17-36-28)22-10-6-7-11-23(22)29(33)31(24)15-21(30)12-19-8-4-3-5-9-19/h3-11,13-14,21,24,27H,12,15-17H2,1-2H3/t21-,24+,27-/m0/s1.
What are the key properties of (3S,11S,11aS)-2-acetyl-3-benzyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
(3S,11S,11aS)-2-acetyl-3-benzyl-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 484.55 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11S,11aS)-2-acetyl-3-benzyl-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 146683260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).