4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

C27H36N4O3 — CID 136931610

IUPAC4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESC=C1/C=C\C(n2c(OC3CCN(C)CC3)nnc2-c2cc(C(C)C)c(O)cc2O)=C/CCCC1
InChIInChI=1S/C27H36N4O3/c1-18(2)22-16-23(25(33)17-24(22)32)26-28-29-27(34-21-12-14-30(4)15-13-21)31(26)20-9-7-5-6-8-19(3)10-11-20/h9-11,16-18,21,32-33H,3,5-8,12-15H2,1-2,4H3/b11-10-,20-9+
InChIKeyCBBYXBYHEWEHRT-CHEAWSPGSA-N
MW464.61 g/mol
LogP5.48
Rot. Bonds5

About 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 136931610) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID136931610
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESC=C1/C=C\C(n2c(OC3CCN(C)CC3)nnc2-c2cc(C(C)C)c(O)cc2O)=C/CCCC1
InChIInChI=1S/C27H36N4O3/c1-18(2)22-16-23(25(33)17-24(22)32)26-28-29-27(34-21-12-14-30(4)15-13-21)31(26)20-9-7-5-6-8-19(3)10-11-20/h9-11,16-18,21,32-33H,3,5-8,12-15H2,1-2,4H3/b11-10-,20-9+
InChIKeyCBBYXBYHEWEHRT-CHEAWSPGSA-N
XLogP5.48
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol 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 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 136931610) is 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is C=C1/C=C\C(n2c(OC3CCN(C)CC3)nnc2-c2cc(C(C)C)c(O)cc2O)=C/CCCC1.
What is the InChIKey of 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is CBBYXBYHEWEHRT-CHEAWSPGSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-18(2)22-16-23(25(33)17-24(22)32)26-28-29-27(34-21-12-14-30(4)15-13-21)31(26)20-9-7-5-6-8-19(3)10-11-20/h9-11,16-18,21,32-33H,3,5-8,12-15H2,1-2,4H3/b11-10-,20-9+.
What are the key properties of 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 464.61 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]-5-(1-methylpiperidin-4-yl)oxy-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 136931610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).