4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol

C26H23BrN2O2 — CID 137065499

IUPAC4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc(Br)c1O
InChIInChI=1S/C26H23BrN2O2/c1-31-24-14-16(13-22(27)26(24)30)15-28-18-11-9-17(10-12-18)25-21-7-4-6-19(21)20-5-2-3-8-23(20)29-25/h2-6,8-15,19,21,25,29-30H,7H2,1H3/b28-15+/t19-,21+,25-/m0/s1
InChIKeyJJCUGLOBQSBTSO-BHCKABGOSA-N
MW475.39 g/mol
LogP6.74
Rot. Bonds4

About 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol

4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol (PubChem CID 137065499) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol
PubChem CID137065499
Molecular FormulaC26H23BrN2O2
Molecular Weight475.39 g/mol
Exact Mass474.09
IUPAC Name4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc(Br)c1O
InChIInChI=1S/C26H23BrN2O2/c1-31-24-14-16(13-22(27)26(24)30)15-28-18-11-9-17(10-12-18)25-21-7-4-6-19(21)20-5-2-3-8-23(20)29-25/h2-6,8-15,19,21,25,29-30H,7H2,1H3/b28-15+/t19-,21+,25-/m0/s1
InChIKeyJJCUGLOBQSBTSO-BHCKABGOSA-N
XLogP6.74
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol with MolForge

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Related Compounds

4-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-chloro-6-methoxyphenol
CID 137065436
4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol
CID 137065534
2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol
CID 137065426
4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-nitrophenol
CID 137065580
2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol
CID 135677533
4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol
CID 137065663
2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-chlorophenol
CID 137065602
N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine
CID 1249939
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969702
4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-chloro-6-ethoxyphenol
CID 137065512
4-[[4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl]iminomethyl]phenol
CID 4129283
4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol
CID 137065506

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol (CID 137065499) is 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol is COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc(Br)c1O.
What is the InChIKey of 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol?
The InChIKey is JJCUGLOBQSBTSO-BHCKABGOSA-N. The full InChI is InChI=1S/C26H23BrN2O2/c1-31-24-14-16(13-22(27)26(24)30)15-28-18-11-9-17(10-12-18)25-21-7-4-6-19(21)20-5-2-3-8-23(20)29-25/h2-6,8-15,19,21,25,29-30H,7H2,1H3/b28-15+/t19-,21+,25-/m0/s1.
What are the key properties of 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol?
4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol has a molecular weight of 475.39 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 137065499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).