4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one

C26H30N6O — CID 164578617

IUPAC4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ncccc23)C[C@@H]2c3ccc(N4C[C@H]5C[C@@H]4CN5)cc3CN12
InChIInChI=1S/C26H30N6O/c1-16-12-30(23-10-25(33)29(2)26-22(23)4-3-7-27-26)15-24-21-6-5-19(8-17(21)13-31(16)24)32-14-18-9-20(32)11-28-18/h3-8,10,16,18,20,24,28H,9,11-15H2,1-2H3/t16-,18-,20-,24-/m1/s1
InChIKeyWAPYVKMRZGBYCW-UKWAKIAUSA-N
MW442.57 g/mol
LogP2.25
Rot. Bonds2

About 4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one

4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one (PubChem CID 164578617) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one
PubChem CID164578617
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ncccc23)C[C@@H]2c3ccc(N4C[C@H]5C[C@@H]4CN5)cc3CN12
InChIInChI=1S/C26H30N6O/c1-16-12-30(23-10-25(33)29(2)26-22(23)4-3-7-27-26)15-24-21-6-5-19(8-17(21)13-31(16)24)32-14-18-9-20(32)11-28-18/h3-8,10,16,18,20,24,28H,9,11-15H2,1-2H3/t16-,18-,20-,24-/m1/s1
InChIKeyWAPYVKMRZGBYCW-UKWAKIAUSA-N
XLogP2.25
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one?
The IUPAC name of 4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one (CID 164578617) is 4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one.
What is the SMILES notation for 4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one?
The canonical SMILES for 4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one is C[C@@H]1CN(c2cc(=O)n(C)c3ncccc23)C[C@@H]2c3ccc(N4C[C@H]5C[C@@H]4CN5)cc3CN12.
What is the InChIKey of 4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one?
The InChIKey is WAPYVKMRZGBYCW-UKWAKIAUSA-N. The full InChI is InChI=1S/C26H30N6O/c1-16-12-30(23-10-25(33)29(2)26-22(23)4-3-7-27-26)15-24-21-6-5-19(8-17(21)13-31(16)24)32-14-18-9-20(32)11-28-18/h3-8,10,16,18,20,24,28H,9,11-15H2,1-2H3/t16-,18-,20-,24-/m1/s1.
What are the key properties of 4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one?
4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one has a molecular weight of 442.57 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,10bS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-1-methyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 164578617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).