(3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one

C27H25N3O4 — CID 166632322

IUPAC(3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one
SMILESC=C(c1ccccc1)[C@H]1CN2C(=O)c3ccncc3[C@H](c3cc(OC)c4c(c3)OCO4)[C@H]2CN1
InChIInChI=1S/C27H25N3O4/c1-16(17-6-4-3-5-7-17)21-14-30-22(13-29-21)25(20-12-28-9-8-19(20)27(30)31)18-10-23(32-2)26-24(11-18)33-15-34-26/h3-12,21-22,25,29H,1,13-15H2,2H3/t21-,22-,25+/m1/s1
InChIKeyMOWWAPPUHRKMJW-RQTOMXEWSA-N
MW455.51 g/mol
LogP3.46
Rot. Bonds4

About (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one

(3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one (PubChem CID 166632322) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one.

Molecular Properties

Compound Name(3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one
PubChem CID166632322
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name(3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one
SMILESC=C(c1ccccc1)[C@H]1CN2C(=O)c3ccncc3[C@H](c3cc(OC)c4c(c3)OCO4)[C@H]2CN1
InChIInChI=1S/C27H25N3O4/c1-16(17-6-4-3-5-7-17)21-14-30-22(13-29-21)25(20-12-28-9-8-19(20)27(30)31)18-10-23(32-2)26-24(11-18)33-15-34-26/h3-12,21-22,25,29H,1,13-15H2,2H3/t21-,22-,25+/m1/s1
InChIKeyMOWWAPPUHRKMJW-RQTOMXEWSA-N
XLogP3.46
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one with MolForge

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Related Compounds

5-[(3s,4r)-3-{[(2h-1,3-Benzodioxol-5-Yl)oxy]methyl}piperidin-4-Yl]-2-Fluoro-N-[(Pyridin-2-Yl)methyl]benzamide
CID 124160646
6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 3236354
N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-1,3-benzodioxole-5-carboxamide
CID 3239264
3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 3239693
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 3241139
N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 3241850
3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 3242807
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 5072965
N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide
CID 44528827
N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164608793
2-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164608971
N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 164611140

Frequently Asked Questions

What is the IUPAC name of (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one?
The IUPAC name of (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one (CID 166632322) is (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one.
What is the SMILES notation for (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one?
The canonical SMILES for (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one is C=C(c1ccccc1)[C@H]1CN2C(=O)c3ccncc3[C@H](c3cc(OC)c4c(c3)OCO4)[C@H]2CN1.
What is the InChIKey of (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one?
The InChIKey is MOWWAPPUHRKMJW-RQTOMXEWSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-16(17-6-4-3-5-7-17)21-14-30-22(13-29-21)25(20-12-28-9-8-19(20)27(30)31)18-10-23(32-2)26-24(11-18)33-15-34-26/h3-12,21-22,25,29H,1,13-15H2,2H3/t21-,22-,25+/m1/s1.
What are the key properties of (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one?
(3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one has a molecular weight of 455.51 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one is sourced from PubChem (CID 166632322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).