4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol

C23H24BrNO3 — CID 17238789

IUPAC4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
SMILESOc1ccc(Br)cc1C1Nc2ccc(OCC3CCCO3)cc2C2C=CCC21
InChIInChI=1S/C23H24BrNO3/c24-14-6-9-22(26)20(11-14)23-18-5-1-4-17(18)19-12-15(7-8-21(19)25-23)28-13-16-3-2-10-27-16/h1,4,6-9,11-12,16-18,23,25-26H,2-3,5,10,13H2
InChIKeyCHCQCRYGWZLYNB-UHFFFAOYSA-N
MW442.35 g/mol
LogP5.54
Rot. Bonds4

About 4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol

4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol (PubChem CID 17238789) has the molecular formula C23H24BrNO3 and a molecular weight of 442.35 g/mol. Its IUPAC name is 4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
PubChem CID17238789
Molecular FormulaC23H24BrNO3
Molecular Weight442.35 g/mol
Exact Mass441.09
IUPAC Name4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
SMILESOc1ccc(Br)cc1C1Nc2ccc(OCC3CCCO3)cc2C2C=CCC21
InChIInChI=1S/C23H24BrNO3/c24-14-6-9-22(26)20(11-14)23-18-5-1-4-17(18)19-12-15(7-8-21(19)25-23)28-13-16-3-2-10-27-16/h1,4,6-9,11-12,16-18,23,25-26H,2-3,5,10,13H2
InChIKeyCHCQCRYGWZLYNB-UHFFFAOYSA-N
XLogP5.54
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?
The IUPAC name of 4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol (CID 17238789) is 4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol.
What is the SMILES notation for 4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?
The canonical SMILES for 4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol is Oc1ccc(Br)cc1C1Nc2ccc(OCC3CCCO3)cc2C2C=CCC21.
What is the InChIKey of 4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?
The InChIKey is CHCQCRYGWZLYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO3/c24-14-6-9-22(26)20(11-14)23-18-5-1-4-17(18)19-12-15(7-8-21(19)25-23)28-13-16-3-2-10-27-16/h1,4,6-9,11-12,16-18,23,25-26H,2-3,5,10,13H2.
What are the key properties of 4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?
4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol has a molecular weight of 442.35 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol is sourced from PubChem (CID 17238789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).