4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C22H25N3O3 — CID 17238888

IUPAC4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESCCN(CC)c1ccc(C2Nc3c(O)cc([N+](=O)[O-])cc3C3C=CCC32)cc1
InChIInChI=1S/C22H25N3O3/c1-3-24(4-2)15-10-8-14(9-11-15)21-18-7-5-6-17(18)19-12-16(25(27)28)13-20(26)22(19)23-21/h5-6,8-13,17-18,21,23,26H,3-4,7H2,1-2H3
InChIKeySZJJVGHSCYJCOJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.97
Rot. Bonds5

About 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 17238888) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

Compound Name4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
PubChem CID17238888
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESCCN(CC)c1ccc(C2Nc3c(O)cc([N+](=O)[O-])cc3C3C=CCC32)cc1
InChIInChI=1S/C22H25N3O3/c1-3-24(4-2)15-10-8-14(9-11-15)21-18-7-5-6-17(18)19-12-16(25(27)28)13-20(26)22(19)23-21/h5-6,8-13,17-18,21,23,26H,3-4,7H2,1-2H3
InChIKeySZJJVGHSCYJCOJ-UHFFFAOYSA-N
XLogP4.97
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol with MolForge

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Related Compounds

4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17236283
N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
CID 17238876
4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17242850
(3aS,4R,9bR)-4-(4-fluorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7442153
N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
CID 17238891
(3aS,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29121824
(3aR,4R,9bR)-6-chloro-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158860
4-[(3aS,4S,9bS)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 51412697
(3aS,4S,9bS)-6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655795
6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244212
6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244361
2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237730

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The IUPAC name of 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 17238888) is 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.
What is the SMILES notation for 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The canonical SMILES for 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is CCN(CC)c1ccc(C2Nc3c(O)cc([N+](=O)[O-])cc3C3C=CCC32)cc1.
What is the InChIKey of 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The InChIKey is SZJJVGHSCYJCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-24(4-2)15-10-8-14(9-11-15)21-18-7-5-6-17(18)19-12-16(25(27)28)13-20(26)22(19)23-21/h5-6,8-13,17-18,21,23,26H,3-4,7H2,1-2H3.
What are the key properties of 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 379.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 17238888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).