4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol

C18H31N3O3 — CID 140539567

IUPAC4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol
SMILESC=C(C)C(O)OCCC1CCC(O)C(n2n3n2C2CCCCC23)C1
InChIInChI=1S/C18H31N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20(19)21/h13-18,22-23H,1,3-11H2,2H3
InChIKeyDKOHTYDRNCHYJK-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.76
Rot. Bonds6

About 4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol

4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol (PubChem CID 140539567) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol
PubChem CID140539567
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol
SMILESC=C(C)C(O)OCCC1CCC(O)C(n2n3n2C2CCCCC23)C1
InChIInChI=1S/C18H31N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20(19)21/h13-18,22-23H,1,3-11H2,2H3
InChIKeyDKOHTYDRNCHYJK-UHFFFAOYSA-N
XLogP2.76
TPSA64.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol?
The IUPAC name of 4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol (CID 140539567) is 4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol?
The canonical SMILES for 4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol is C=C(C)C(O)OCCC1CCC(O)C(n2n3n2C2CCCCC23)C1.
What is the InChIKey of 4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol?
The InChIKey is DKOHTYDRNCHYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20(19)21/h13-18,22-23H,1,3-11H2,2H3.
What are the key properties of 4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol?
4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol has a molecular weight of 337.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]-2-(7,8,9-triazatricyclo[4.3.0.07,9]nonan-8-yl)cyclohexan-1-ol is sourced from PubChem (CID 140539567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).