(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

C22H22ClN3O6S — CID 11917955

IUPAC(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
SMILESCCC[C@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@H]2[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@H]21
InChIInChI=1S/C22H22ClN3O6S/c1-2-5-13-12-10-17(33-16-7-4-3-6-14(16)25(29)30)20(23)18(12)19-15(26(31)32)9-8-11(22(27)28)21(19)24-13/h3-4,6-9,12-13,17-18,20,24H,2,5,10H2,1H3,(H,27,28)/t12-,13+,17-,18-,20-/m0/s1
InChIKeyCOGRKLXBUHSTNJ-NNOFZCPDSA-N
MW491.95 g/mol
LogP5.67
Rot. Bonds7

About (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

(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 (PubChem CID 11917955) has the molecular formula C22H22ClN3O6S and a molecular weight of 491.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11917955
Molecular FormulaC22H22ClN3O6S
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC Name(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
SMILESCCC[C@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@H]2[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@H]21
InChIInChI=1S/C22H22ClN3O6S/c1-2-5-13-12-10-17(33-16-7-4-3-6-14(16)25(29)30)20(23)18(12)19-15(26(31)32)9-8-11(22(27)28)21(19)24-13/h3-4,6-9,12-13,17-18,20,24H,2,5,10H2,1H3,(H,27,28)/t12-,13+,17-,18-,20-/m0/s1
InChIKeyCOGRKLXBUHSTNJ-NNOFZCPDSA-N
XLogP5.67
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
(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
(3aS,4R,9bR)-9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 760929
9-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2873024
(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
(12R,13S,15S,16R,17S)-16-chloro-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-12-carboxylic acid
CID 51423272
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
1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 5115417
(1S,2S,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4,6-dicarboxylate
CID 11920116
(1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 129449086
(1S,2S,3aR,4S,9bS)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 129449087

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@H]2[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@H]21.
What is the InChIKey of (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?
The InChIKey is COGRKLXBUHSTNJ-NNOFZCPDSA-N. The full InChI is InChI=1S/C22H22ClN3O6S/c1-2-5-13-12-10-17(33-16-7-4-3-6-14(16)25(29)30)20(23)18(12)19-15(26(31)32)9-8-11(22(27)28)21(19)24-13/h3-4,6-9,12-13,17-18,20,24H,2,5,10H2,1H3,(H,27,28)/t12-,13+,17-,18-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.95 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11917955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).