(5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one

C26H23N3O5 — CID 166633144

IUPAC(5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one
SMILESCOc1cc([C@H]2c3cccnc3C(=O)N3C[C@H](C(=O)c4ccccc4)NC[C@H]23)cc2c1OCO2
InChIInChI=1S/C26H23N3O5/c1-32-20-10-16(11-21-25(20)34-14-33-21)22-17-8-5-9-27-23(17)26(31)29-13-18(28-12-19(22)29)24(30)15-6-3-2-4-7-15/h2-11,18-19,22,28H,12-14H2,1H3/t18-,19-,22+/m1/s1
InChIKeyZBMKQSRDIGBNCO-KNKQGSTJSA-N
MW457.49 g/mol
LogP2.63
Rot. Bonds4

About (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one

(5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one (PubChem CID 166633144) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one.

Molecular Properties

Compound Name(5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one
PubChem CID166633144
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name(5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one
SMILESCOc1cc([C@H]2c3cccnc3C(=O)N3C[C@H](C(=O)c4ccccc4)NC[C@H]23)cc2c1OCO2
InChIInChI=1S/C26H23N3O5/c1-32-20-10-16(11-21-25(20)34-14-33-21)22-17-8-5-9-27-23(17)26(31)29-13-18(28-12-19(22)29)24(30)15-6-3-2-4-7-15/h2-11,18-19,22,28H,12-14H2,1H3/t18-,19-,22+/m1/s1
InChIKeyZBMKQSRDIGBNCO-KNKQGSTJSA-N
XLogP2.63
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one?
The IUPAC name of (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one (CID 166633144) is (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one.
What is the SMILES notation for (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one?
The canonical SMILES for (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one is COc1cc([C@H]2c3cccnc3C(=O)N3C[C@H](C(=O)c4ccccc4)NC[C@H]23)cc2c1OCO2.
What is the InChIKey of (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one?
The InChIKey is ZBMKQSRDIGBNCO-KNKQGSTJSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-32-20-10-16(11-21-25(20)34-14-33-21)22-17-8-5-9-27-23(17)26(31)29-13-18(28-12-19(22)29)24(30)15-6-3-2-4-7-15/h2-11,18-19,22,28H,12-14H2,1H3/t18-,19-,22+/m1/s1.
What are the key properties of (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one?
(5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one has a molecular weight of 457.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8R)-8-benzoyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-5,5a,6,7,8,9-hexahydropyrazino[2,1-g][1,7]naphthyridin-11-one is sourced from PubChem (CID 166633144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).