4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol

C25H22BrNO2 — CID 17238805

IUPAC4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
SMILESOc1ccc(Br)cc1C1Nc2c(OCc3ccccc3)cccc2C2C=CCC21
InChIInChI=1S/C25H22BrNO2/c26-17-12-13-22(28)21(14-17)24-19-9-4-8-18(19)20-10-5-11-23(25(20)27-24)29-15-16-6-2-1-3-7-16/h1-8,10-14,18-19,24,27-28H,9,15H2
InChIKeyIPAVWACVWRYYHK-UHFFFAOYSA-N
MW448.36 g/mol
LogP6.56
Rot. Bonds4

About 4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol

4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (PubChem CID 17238805) has the molecular formula C25H22BrNO2 and a molecular weight of 448.36 g/mol. Its IUPAC name is 4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.

Molecular Properties

Compound Name4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
PubChem CID17238805
Molecular FormulaC25H22BrNO2
Molecular Weight448.36 g/mol
Exact Mass447.08
IUPAC Name4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
SMILESOc1ccc(Br)cc1C1Nc2c(OCc3ccccc3)cccc2C2C=CCC21
InChIInChI=1S/C25H22BrNO2/c26-17-12-13-22(28)21(14-17)24-19-9-4-8-18(19)20-10-5-11-23(25(20)27-24)29-15-16-6-2-1-3-7-16/h1-8,10-14,18-19,24,27-28H,9,15H2
InChIKeyIPAVWACVWRYYHK-UHFFFAOYSA-N
XLogP6.56
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[6-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
CID 17238802
4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17238819
methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 17241136
(3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126161447
4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240860
6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241106
(3aR,4S,9bR)-6-ethoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146089
(3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126170139
N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17241166
2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
CID 17238480
N-benzyl-4-(5-bromo-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238753
(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6982563

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The IUPAC name of 4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (CID 17238805) is 4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.
What is the SMILES notation for 4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The canonical SMILES for 4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is Oc1ccc(Br)cc1C1Nc2c(OCc3ccccc3)cccc2C2C=CCC21.
What is the InChIKey of 4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The InChIKey is IPAVWACVWRYYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO2/c26-17-12-13-22(28)21(14-17)24-19-9-4-8-18(19)20-10-5-11-23(25(20)27-24)29-15-16-6-2-1-3-7-16/h1-8,10-14,18-19,24,27-28H,9,15H2.
What are the key properties of 4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol has a molecular weight of 448.36 g/mol, XLogP of 6.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(6-phenylmethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is sourced from PubChem (CID 17238805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).