(10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one

C21H19N3O5 — CID 166632571

IUPAC(10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one
SMILESCOc1cc([C@H]2c3ncccc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2
InChIInChI=1S/C21H19N3O5/c1-12(25)23-6-7-24-15(10-23)18(19-14(21(24)26)4-3-5-22-19)13-8-16(27-2)20-17(9-13)28-11-29-20/h3-9,15,18H,10-11H2,1-2H3/t15-,18-/m1/s1
InChIKeySCAMUIOJOQXVJF-CRAIPNDOSA-N
MW393.40 g/mol
LogP2.11
Rot. Bonds2

About (10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one

(10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one (PubChem CID 166632571) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name(10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one
PubChem CID166632571
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one
SMILESCOc1cc([C@H]2c3ncccc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2
InChIInChI=1S/C21H19N3O5/c1-12(25)23-6-7-24-15(10-23)18(19-14(21(24)26)4-3-5-22-19)13-8-16(27-2)20-17(9-13)28-11-29-20/h3-9,15,18H,10-11H2,1-2H3/t15-,18-/m1/s1
InChIKeySCAMUIOJOQXVJF-CRAIPNDOSA-N
XLogP2.11
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one?
The IUPAC name of (10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one (CID 166632571) is (10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one.
What is the SMILES notation for (10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one?
The canonical SMILES for (10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one is COc1cc([C@H]2c3ncccc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2.
What is the InChIKey of (10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one?
The InChIKey is SCAMUIOJOQXVJF-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-12(25)23-6-7-24-15(10-23)18(19-14(21(24)26)4-3-5-22-19)13-8-16(27-2)20-17(9-13)28-11-29-20/h3-9,15,18H,10-11H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of (10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one?
(10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one has a molecular weight of 393.40 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS,11R)-9-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-10a,11-dihydro-10H-pyrazino[1,2-g][1,6]naphthyridin-5-one is sourced from PubChem (CID 166632571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).