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

C24H30N2O3 — CID 126842844

IUPAC2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
SMILESCc1ncc(/C=C/c2ccc(CN3CCCCC3)c(O)c2)c2c1OC(C)(C)OC2
InChIInChI=1S/C24H30N2O3/c1-17-23-21(16-28-24(2,3)29-23)19(14-25-17)9-7-18-8-10-20(22(27)13-18)15-26-11-5-4-6-12-26/h7-10,13-14,27H,4-6,11-12,15-16H2,1-3H3/b9-7+
InChIKeyKEMRSZTUJBXUKD-VQHVLOKHSA-N
MW394.52 g/mol
LogP4.90
Rot. Bonds4

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

2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol (PubChem CID 126842844) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
PubChem CID126842844
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
SMILESCc1ncc(/C=C/c2ccc(CN3CCCCC3)c(O)c2)c2c1OC(C)(C)OC2
InChIInChI=1S/C24H30N2O3/c1-17-23-21(16-28-24(2,3)29-23)19(14-25-17)9-7-18-8-10-20(22(27)13-18)15-26-11-5-4-6-12-26/h7-10,13-14,27H,4-6,11-12,15-16H2,1-3H3/b9-7+
InChIKeyKEMRSZTUJBXUKD-VQHVLOKHSA-N
XLogP4.90
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
The IUPAC name of 2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol (CID 126842844) is 2-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
The canonical SMILES for 2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol is Cc1ncc(/C=C/c2ccc(CN3CCCCC3)c(O)c2)c2c1OC(C)(C)OC2.
What is the InChIKey of 2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
The InChIKey is KEMRSZTUJBXUKD-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-17-23-21(16-28-24(2,3)29-23)19(14-25-17)9-7-18-8-10-20(22(27)13-18)15-26-11-5-4-6-12-26/h7-10,13-14,27H,4-6,11-12,15-16H2,1-3H3/b9-7+.
What are the key properties of 2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol has a molecular weight of 394.52 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol is sourced from PubChem (CID 126842844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).