3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline

C33H35N7 — CID 134130523

IUPAC3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline
SMILESc1ccc(N2CCC(Cc3nc4cc5ccccc5cc4nc3CN3CCN(c4ccccn4)CC3)CC2)nc1
InChIInChI=1S/C33H35N7/c1-2-8-27-23-30-29(22-26(27)7-1)36-28(21-25-11-15-39(16-12-25)32-9-3-5-13-34-32)31(37-30)24-38-17-19-40(20-18-38)33-10-4-6-14-35-33/h1-10,13-14,22-23,25H,11-12,15-21,24H2
InChIKeyDSBATPNQYCLSBP-UHFFFAOYSA-N
MW529.69 g/mol
LogP5.35
Rot. Bonds6

About 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline

3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline (PubChem CID 134130523) has the molecular formula C33H35N7 and a molecular weight of 529.69 g/mol. Its IUPAC name is 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline.

Molecular Properties

Compound Name3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline
PubChem CID134130523
Molecular FormulaC33H35N7
Molecular Weight529.69 g/mol
Exact Mass529.30
IUPAC Name3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline
SMILESc1ccc(N2CCC(Cc3nc4cc5ccccc5cc4nc3CN3CCN(c4ccccn4)CC3)CC2)nc1
InChIInChI=1S/C33H35N7/c1-2-8-27-23-30-29(22-26(27)7-1)36-28(21-25-11-15-39(16-12-25)32-9-3-5-13-34-32)31(37-30)24-38-17-19-40(20-18-38)33-10-4-6-14-35-33/h1-10,13-14,22-23,25H,11-12,15-21,24H2
InChIKeyDSBATPNQYCLSBP-UHFFFAOYSA-N
XLogP5.35
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline?
The IUPAC name of 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline (CID 134130523) is 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline.
What is the SMILES notation for 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline?
The canonical SMILES for 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline is c1ccc(N2CCC(Cc3nc4cc5ccccc5cc4nc3CN3CCN(c4ccccn4)CC3)CC2)nc1.
What is the InChIKey of 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline?
The InChIKey is DSBATPNQYCLSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7/c1-2-8-27-23-30-29(22-26(27)7-1)36-28(21-25-11-15-39(16-12-25)32-9-3-5-13-34-32)31(37-30)24-38-17-19-40(20-18-38)33-10-4-6-14-35-33/h1-10,13-14,22-23,25H,11-12,15-21,24H2.
What are the key properties of 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline?
3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline has a molecular weight of 529.69 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzo[g]quinoxaline is sourced from PubChem (CID 134130523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).