2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

C26H33N7O3 — CID 177324399

IUPAC2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
SMILESCC1Nc2nnc(-c3ccccc3O)cc2N2CCN(C3CCN(CCOc4ccon4)CC3)CC12
InChIInChI=1S/C26H33N7O3/c1-18-23-17-32(19-6-9-31(10-7-19)13-15-35-25-8-14-36-30-25)11-12-33(23)22-16-21(28-29-26(22)27-18)20-4-2-3-5-24(20)34/h2-5,8,14,16,18-19,23,34H,6-7,9-13,15,17H2,1H3,(H,27,29)
InChIKeyHXTIJKQEVYQTSE-UHFFFAOYSA-N
MW491.60 g/mol
LogP2.69
Rot. Bonds6

About 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (PubChem CID 177324399) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.

Molecular Properties

Compound Name2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
PubChem CID177324399
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
SMILESCC1Nc2nnc(-c3ccccc3O)cc2N2CCN(C3CCN(CCOc4ccon4)CC3)CC12
InChIInChI=1S/C26H33N7O3/c1-18-23-17-32(19-6-9-31(10-7-19)13-15-35-25-8-14-36-30-25)11-12-33(23)22-16-21(28-29-26(22)27-18)20-4-2-3-5-24(20)34/h2-5,8,14,16,18-19,23,34H,6-7,9-13,15,17H2,1H3,(H,27,29)
InChIKeyHXTIJKQEVYQTSE-UHFFFAOYSA-N
XLogP2.69
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The IUPAC name of 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (CID 177324399) is 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.
What is the SMILES notation for 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The canonical SMILES for 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is CC1Nc2nnc(-c3ccccc3O)cc2N2CCN(C3CCN(CCOc4ccon4)CC3)CC12.
What is the InChIKey of 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
The InChIKey is HXTIJKQEVYQTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-18-23-17-32(19-6-9-31(10-7-19)13-15-35-25-8-14-36-30-25)11-12-33(23)22-16-21(28-29-26(22)27-18)20-4-2-3-5-24(20)34/h2-5,8,14,16,18-19,23,34H,6-7,9-13,15,17H2,1H3,(H,27,29).
What are the key properties of 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?
2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol has a molecular weight of 491.60 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-methyl-12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is sourced from PubChem (CID 177324399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).