4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol

C28H28N2O2 — CID 137065539

IUPAC4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)ccc1O
InChIInChI=1S/C28H28N2O2/c1-3-32-27-16-19(8-14-26(27)31)17-29-21-11-9-20(10-12-21)28-23-6-4-5-22(23)24-15-18(2)7-13-25(24)30-28/h4-5,7-17,22-23,28,30-31H,3,6H2,1-2H3/b29-17+/t22-,23+,28-/m0/s1
InChIKeyRTJWYPYYAGIYFR-CTAYAHSISA-N
MW424.54 g/mol
LogP6.68
Rot. Bonds5

About 4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol

4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol (PubChem CID 137065539) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol
PubChem CID137065539
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)ccc1O
InChIInChI=1S/C28H28N2O2/c1-3-32-27-16-19(8-14-26(27)31)17-29-21-11-9-20(10-12-21)28-23-6-4-5-22(23)24-15-18(2)7-13-25(24)30-28/h4-5,7-17,22-23,28,30-31H,3,6H2,1-2H3/b29-17+/t22-,23+,28-/m0/s1
InChIKeyRTJWYPYYAGIYFR-CTAYAHSISA-N
XLogP6.68
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.68
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,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol with MolForge

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Related Compounds

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-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol
CID 137065506
4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol
CID 137065663
4-[[4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl]iminomethyl]phenol
CID 4129283
N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine
CID 1249939
4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-nitrophenol
CID 137065580
N-[4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 5035774
N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine
CID 7122837
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-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17242150
4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol
CID 137065499
2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol
CID 135677533

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol?
The IUPAC name of 4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol (CID 137065539) is 4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol?
The canonical SMILES for 4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol is CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)ccc1O.
What is the InChIKey of 4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol?
The InChIKey is RTJWYPYYAGIYFR-CTAYAHSISA-N. The full InChI is InChI=1S/C28H28N2O2/c1-3-32-27-16-19(8-14-26(27)31)17-29-21-11-9-20(10-12-21)28-23-6-4-5-22(23)24-15-18(2)7-13-25(24)30-28/h4-5,7-17,22-23,28,30-31H,3,6H2,1-2H3/b29-17+/t22-,23+,28-/m0/s1.
What are the key properties of 4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol?
4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol has a molecular weight of 424.54 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol is sourced from PubChem (CID 137065539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).