2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline

C25H30N4O — CID 85469056

IUPAC2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline
SMILESCN1CCN(c2cc(-c3ccc4ccccc4n3)cc(CC3CCOCC3)n2)CC1
InChIInChI=1S/C25H30N4O/c1-28-10-12-29(13-11-28)25-18-21(17-22(26-25)16-19-8-14-30-15-9-19)24-7-6-20-4-2-3-5-23(20)27-24/h2-7,17-19H,8-16H2,1H3
InChIKeyGEMCHFAAMORALS-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.02
Rot. Bonds4

About 2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline

2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline (PubChem CID 85469056) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline
PubChem CID85469056
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline
SMILESCN1CCN(c2cc(-c3ccc4ccccc4n3)cc(CC3CCOCC3)n2)CC1
InChIInChI=1S/C25H30N4O/c1-28-10-12-29(13-11-28)25-18-21(17-22(26-25)16-19-8-14-30-15-9-19)24-7-6-20-4-2-3-5-23(20)27-24/h2-7,17-19H,8-16H2,1H3
InChIKeyGEMCHFAAMORALS-UHFFFAOYSA-N
XLogP4.02
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline (CID 85469056) is 2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline is CN1CCN(c2cc(-c3ccc4ccccc4n3)cc(CC3CCOCC3)n2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline?
The InChIKey is GEMCHFAAMORALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-28-10-12-29(13-11-28)25-18-21(17-22(26-25)16-19-8-14-30-15-9-19)24-7-6-20-4-2-3-5-23(20)27-24/h2-7,17-19H,8-16H2,1H3.
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline?
2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline has a molecular weight of 402.54 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-6-(oxan-4-ylmethyl)-4-pyridinyl]quinoline is sourced from PubChem (CID 85469056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).