(1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid

C25H19ClN4O8S — CID 11947508

IUPAC(1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21
InChIInChI=1S/C25H19ClN4O8S/c26-22-19(39-18-4-2-1-3-16(18)29(35)36)11-15-20(22)21-17(30(37)38)10-9-14(25(31)32)24(21)27-23(15)12-5-7-13(8-6-12)28(33)34/h1-10,15,19-20,22-23,27H,11H2,(H,31,32)/t15-,19-,20+,22+,23-/m0/s1
InChIKeyFEWYYYBGTVKEFL-QUZHHRDCSA-N
MW570.97 g/mol
LogP6.15
Rot. Bonds7

About (1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid

(1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 11947508) has the molecular formula C25H19ClN4O8S and a molecular weight of 570.97 g/mol. Its IUPAC name is (1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID11947508
Molecular FormulaC25H19ClN4O8S
Molecular Weight570.97 g/mol
Exact Mass570.06
IUPAC Name(1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21
InChIInChI=1S/C25H19ClN4O8S/c26-22-19(39-18-4-2-1-3-16(18)29(35)36)11-15-20(22)21-17(30(37)38)10-9-14(25(31)32)24(21)27-23(15)12-5-7-13(8-6-12)28(33)34/h1-10,15,19-20,22-23,27H,11H2,(H,31,32)/t15-,19-,20+,22+,23-/m0/s1
InChIKeyFEWYYYBGTVKEFL-QUZHHRDCSA-N
XLogP6.15
TPSA178.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.97
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 51420197
(1S,2S,3aR,4S,9bR)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 124766467
(1R,2S,3aR,4R,9bS)-1-chloro-9-nitro-2-(2-nitrophenyl)sulfanyl-4-propyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11917955
1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3120381
(1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 100878634
(12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
CID 11874924
(1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 98052958
(1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 99649657
4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3124347
(1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 124766737
(1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 98172829
9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3125023

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of (1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid (CID 11947508) is (1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for (1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for (1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21.
What is the InChIKey of (1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is FEWYYYBGTVKEFL-QUZHHRDCSA-N. The full InChI is InChI=1S/C25H19ClN4O8S/c26-22-19(39-18-4-2-1-3-16(18)29(35)36)11-15-20(22)21-17(30(37)38)10-9-14(25(31)32)24(21)27-23(15)12-5-7-13(8-6-12)28(33)34/h1-10,15,19-20,22-23,27H,11H2,(H,31,32)/t15-,19-,20+,22+,23-/m0/s1.
What are the key properties of (1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
(1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 570.97 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 11947508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).