8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one

C22H33N5O — CID 154584581

IUPAC8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1NC2CC(CN3CCN(c4ccccn4)CC3)CCC2C2NCCCC12
InChIInChI=1S/C22H33N5O/c28-22-18-4-3-9-24-21(18)17-7-6-16(14-19(17)25-22)15-26-10-12-27(13-11-26)20-5-1-2-8-23-20/h1-2,5,8,16-19,21,24H,3-4,6-7,9-15H2,(H,25,28)
InChIKeyNJWJOEOBQHVNML-UHFFFAOYSA-N
MW383.54 g/mol
LogP1.49
Rot. Bonds3

About 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one

8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584581) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584581
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1NC2CC(CN3CCN(c4ccccn4)CC3)CCC2C2NCCCC12
InChIInChI=1S/C22H33N5O/c28-22-18-4-3-9-24-21(18)17-7-6-16(14-19(17)25-22)15-26-10-12-27(13-11-26)20-5-1-2-8-23-20/h1-2,5,8,16-19,21,24H,3-4,6-7,9-15H2,(H,25,28)
InChIKeyNJWJOEOBQHVNML-UHFFFAOYSA-N
XLogP1.49
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one (CID 154584581) is 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one is O=C1NC2CC(CN3CCN(c4ccccn4)CC3)CCC2C2NCCCC12.
What is the InChIKey of 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is NJWJOEOBQHVNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c28-22-18-4-3-9-24-21(18)17-7-6-16(14-19(17)25-22)15-26-10-12-27(13-11-26)20-5-1-2-8-23-20/h1-2,5,8,16-19,21,24H,3-4,6-7,9-15H2,(H,25,28).
What are the key properties of 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 383.54 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).