N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine

C26H23N3O2 — CID 7122837

IUPACN-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine
SMILESCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc1)N2
InChIInChI=1S/C26H23N3O2/c1-17-8-13-25-24(14-17)22-6-3-7-23(22)26(28-25)19-9-11-20(12-10-19)27-16-18-4-2-5-21(15-18)29(30)31/h2-6,8-16,22-23,26,28H,7H2,1H3/b27-16+/t22-,23-,26+/m1/s1
InChIKeyDITRHTVVQVXPDB-VNCGKFBJSA-N
MW409.49 g/mol
LogP6.48
Rot. Bonds4

About N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine

N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine (PubChem CID 7122837) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine
PubChem CID7122837
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC NameN-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine
SMILESCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc1)N2
InChIInChI=1S/C26H23N3O2/c1-17-8-13-25-24(14-17)22-6-3-7-23(22)26(28-25)19-9-11-20(12-10-19)27-16-18-4-2-5-21(15-18)29(30)31/h2-6,8-16,22-23,26,28H,7H2,1H3/b27-16+/t22-,23-,26+/m1/s1
InChIKeyDITRHTVVQVXPDB-VNCGKFBJSA-N
XLogP6.48
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.48
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine 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

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-(4-nitrophenyl)methanimine
CID 7122833
N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine
CID 1249939
(3aS,4S,9bR)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1369481
(3aS,4R,9bS)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322770
(3aS,4S,9bR)-8-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749932
(3aR,4R,9bS)-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11879087
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-bromophenol
CID 137065663
(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol
CID 137065539

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine?
The IUPAC name of 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) is N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine?
The canonical SMILES for N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine is Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc1)N2.
What is the InChIKey of N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine?
The InChIKey is DITRHTVVQVXPDB-VNCGKFBJSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-17-8-13-25-24(14-17)22-6-3-7-23(22)26(28-25)19-9-11-20(12-10-19)27-16-18-4-2-5-21(15-18)29(30)31/h2-6,8-16,22-23,26,28H,7H2,1H3/b27-16+/t22-,23-,26+/m1/s1.
What are the key properties of N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine?
N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine has a molecular weight of 409.49 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 7122837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).