2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol

C24H31N3O3 — CID 126842845

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
SMILESCc1ncc(/C=C/c2ccc(CN3CCN(C)CC3)c(O)c2)c2c1OC(C)(C)OC2
InChIInChI=1S/C24H31N3O3/c1-17-23-21(16-29-24(2,3)30-23)19(14-25-17)7-5-18-6-8-20(22(28)13-18)15-27-11-9-26(4)10-12-27/h5-8,13-14,28H,9-12,15-16H2,1-4H3/b7-5+
InChIKeyXPOLJBAQKKTERS-FNORWQNLSA-N
MW409.53 g/mol
LogP3.66
Rot. Bonds4

About 2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol

2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol (PubChem CID 126842845) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
PubChem CID126842845
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
SMILESCc1ncc(/C=C/c2ccc(CN3CCN(C)CC3)c(O)c2)c2c1OC(C)(C)OC2
InChIInChI=1S/C24H31N3O3/c1-17-23-21(16-29-24(2,3)30-23)19(14-25-17)7-5-18-6-8-20(22(28)13-18)15-27-11-9-26(4)10-12-27/h5-8,13-14,28H,9-12,15-16H2,1-4H3/b7-5+
InChIKeyXPOLJBAQKKTERS-FNORWQNLSA-N
XLogP3.66
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol (CID 126842845) is 2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol is Cc1ncc(/C=C/c2ccc(CN3CCN(C)CC3)c(O)c2)c2c1OC(C)(C)OC2.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
The InChIKey is XPOLJBAQKKTERS-FNORWQNLSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17-23-21(16-29-24(2,3)30-23)19(14-25-17)7-5-18-6-8-20(22(28)13-18)15-27-11-9-26(4)10-12-27/h5-8,13-14,28H,9-12,15-16H2,1-4H3/b7-5+.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol has a molecular weight of 409.53 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol is sourced from PubChem (CID 126842845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).