naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C29H22N2O4 — CID 51423286

IUPACnaphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C29H22N2O4/c32-29(35-22-15-14-18-6-1-2-7-19(18)17-22)26-13-5-12-25-23-10-4-11-24(23)27(30-28(25)26)20-8-3-9-21(16-20)31(33)34/h1-10,12-17,23-24,27,30H,11H2/t23-,24-,27-/m0/s1
InChIKeySUGFACQHZYBSJZ-DPZBCOQUSA-N
MW462.51 g/mol
LogP6.79
Rot. Bonds4

About naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 51423286) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID51423286
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Namenaphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C29H22N2O4/c32-29(35-22-15-14-18-6-1-2-7-19(18)17-22)26-13-5-12-25-23-10-4-11-24(23)27(30-28(25)26)20-8-3-9-21(16-20)31(33)34/h1-10,12-17,23-24,27,30H,11H2/t23-,24-,27-/m0/s1
InChIKeySUGFACQHZYBSJZ-DPZBCOQUSA-N
XLogP6.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7984995
(3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7329857
(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 124677871
4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17240350
(3aS,4R,9bR)-6-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7115491
6-fluoro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136810
(3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6542448
ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 1201916
ethyl (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7122801
methyl (3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 124677906
7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 23937051
ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 21215696

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 51423286) is naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is O=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21.
What is the InChIKey of naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is SUGFACQHZYBSJZ-DPZBCOQUSA-N. The full InChI is InChI=1S/C29H22N2O4/c32-29(35-22-15-14-18-6-1-2-7-19(18)17-22)26-13-5-12-25-23-10-4-11-24(23)27(30-28(25)26)20-8-3-9-21(16-20)31(33)34/h1-10,12-17,23-24,27,30H,11H2/t23-,24-,27-/m0/s1.
What are the key properties of naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 51423286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).