propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H36N4O4 — CID 58484437

IUPACpropan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC=CCCN1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1
InChIInChI=1S/C23H36N4O4/c1-5-6-11-26-12-7-19(8-13-26)30-21-18(4)22(25-16-24-21)31-20-9-14-27(15-10-20)23(28)29-17(2)3/h5,16-17,19-20H,1,6-15H2,2-4H3
InChIKeyKOQIQBAWSFVYED-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.59
Rot. Bonds8

About propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58484437) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58484437
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Namepropan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC=CCCN1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1
InChIInChI=1S/C23H36N4O4/c1-5-6-11-26-12-7-19(8-13-26)30-21-18(4)22(25-16-24-21)31-20-9-14-27(15-10-20)23(28)29-17(2)3/h5,16-17,19-20H,1,6-15H2,2-4H3
InChIKeyKOQIQBAWSFVYED-UHFFFAOYSA-N
XLogP3.59
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 58484437) is propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is C=CCCN1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1.
What is the InChIKey of propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KOQIQBAWSFVYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-5-6-11-26-12-7-19(8-13-26)30-21-18(4)22(25-16-24-21)31-20-9-14-27(15-10-20)23(28)29-17(2)3/h5,16-17,19-20H,1,6-15H2,2-4H3.
What are the key properties of propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(1-but-3-enylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58484437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).