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

C26H23N3O4 — CID 137065534

IUPAC4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C26H23N3O4/c1-33-24-14-16(13-23(26(24)30)29(31)32)15-27-18-11-9-17(10-12-18)25-21-7-4-6-19(21)20-5-2-3-8-22(20)28-25/h2-6,8-15,19,21,25,28,30H,7H2,1H3/b27-15+/t19-,21-,25+/m1/s1
InChIKeyRCBYDLLMIQRFFW-JDTUQCDQSA-N
MW441.49 g/mol
LogP5.89
Rot. Bonds5

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

4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol (PubChem CID 137065534) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol
PubChem CID137065534
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C26H23N3O4/c1-33-24-14-16(13-23(26(24)30)29(31)32)15-27-18-11-9-17(10-12-18)25-21-7-4-6-19(21)20-5-2-3-8-22(20)28-25/h2-6,8-15,19,21,25,28,30H,7H2,1H3/b27-15+/t19-,21-,25+/m1/s1
InChIKeyRCBYDLLMIQRFFW-JDTUQCDQSA-N
XLogP5.89
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-nitrophenol
CID 137065580
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,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
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
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
N-[4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 5035774
(3aS,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26155145
2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol
CID 137065426
2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-chlorophenol
CID 137065602
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114
N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine
CID 1249939

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol (CID 137065534) is 4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol is COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol?
The InChIKey is RCBYDLLMIQRFFW-JDTUQCDQSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-33-24-14-16(13-23(26(24)30)29(31)32)15-27-18-11-9-17(10-12-18)25-21-7-4-6-19(21)20-5-2-3-8-22(20)28-25/h2-6,8-15,19,21,25,28,30H,7H2,1H3/b27-15+/t19-,21-,25+/m1/s1.
What are the key properties of 4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol?
4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol has a molecular weight of 441.49 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 137065534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).