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

C26H23BrN2O — CID 137065663

IUPAC4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol
SMILESCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc(O)c(Br)c3)cc1)N2
InChIInChI=1S/C26H23BrN2O/c1-16-5-11-24-22(13-16)20-3-2-4-21(20)26(29-24)18-7-9-19(10-8-18)28-15-17-6-12-25(30)23(27)14-17/h2-3,5-15,20-21,26,29-30H,4H2,1H3/b28-15+/t20-,21+,26+/m1/s1
InChIKeyRQMJNHLGUARUSD-LSSBKUKYSA-N
MW459.39 g/mol
LogP7.04
Rot. Bonds3

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

4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol (PubChem CID 137065663) has the molecular formula C26H23BrN2O and a molecular weight of 459.39 g/mol. Its IUPAC name is 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol.

Molecular Properties

Compound Name4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol
PubChem CID137065663
Molecular FormulaC26H23BrN2O
Molecular Weight459.39 g/mol
Exact Mass458.10
IUPAC Name4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol
SMILESCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc(O)c(Br)c3)cc1)N2
InChIInChI=1S/C26H23BrN2O/c1-16-5-11-24-22(13-16)20-3-2-4-21(20)26(29-24)18-7-9-19(10-8-18)28-15-17-6-12-25(30)23(27)14-17/h2-3,5-15,20-21,26,29-30H,4H2,1H3/b28-15+/t20-,21+,26+/m1/s1
InChIKeyRQMJNHLGUARUSD-LSSBKUKYSA-N
XLogP7.04
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl]iminomethyl]phenol
CID 4129283
4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol
CID 137065539
N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine
CID 1249939
N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine
CID 7122833
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
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,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol
CID 137065506
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-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol
CID 137065426
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,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-chloro-6-methoxyphenol
CID 137065436

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol?
The IUPAC name of 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol (CID 137065663) is 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol.
What is the SMILES notation for 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol?
The canonical SMILES for 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol is Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc(O)c(Br)c3)cc1)N2.
What is the InChIKey of 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol?
The InChIKey is RQMJNHLGUARUSD-LSSBKUKYSA-N. The full InChI is InChI=1S/C26H23BrN2O/c1-16-5-11-24-22(13-16)20-3-2-4-21(20)26(29-24)18-7-9-19(10-8-18)28-15-17-6-12-25(30)23(27)14-17/h2-3,5-15,20-21,26,29-30H,4H2,1H3/b28-15+/t20-,21+,26+/m1/s1.
What are the key properties of 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol?
4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol has a molecular weight of 459.39 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol is sourced from PubChem (CID 137065663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).