(1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate

C21H18ClN2O5S- — CID 11917926

IUPAC(1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
SMILESCC(=O)c1ccc2c(c1)[C@H]1[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](C(=O)[O-])N2
InChIInChI=1S/C21H19ClN2O5S/c1-10(25)11-6-7-14-12(8-11)18-13(20(23-14)21(26)27)9-17(19(18)22)30-16-5-3-2-4-15(16)24(28)29/h2-8,13,17-20,23H,9H2,1H3,(H,26,27)/p-1/t13-,17+,18-,19+,20-/m1/s1
InChIKeyHFXTYQITEZRVMW-FZIGORSYSA-M
MW445.90 g/mol
LogP3.21
Rot. Bonds5

About (1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate

(1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 11917926) has the molecular formula C21H18ClN2O5S- and a molecular weight of 445.90 g/mol. Its IUPAC name is (1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID11917926
Molecular FormulaC21H18ClN2O5S-
Molecular Weight445.90 g/mol
Exact Mass445.06
IUPAC Name(1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
SMILESCC(=O)c1ccc2c(c1)[C@H]1[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](C(=O)[O-])N2
InChIInChI=1S/C21H19ClN2O5S/c1-10(25)11-6-7-14-12(8-11)18-13(20(23-14)21(26)27)9-17(19(18)22)30-16-5-3-2-4-15(16)24(28)29/h2-8,13,17-20,23H,9H2,1H3,(H,26,27)/p-1/t13-,17+,18-,19+,20-/m1/s1
InChIKeyHFXTYQITEZRVMW-FZIGORSYSA-M
XLogP3.21
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
CID 100860854
1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
CID 100876668
1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
CID 98342671
(1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6550195
(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
1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 5192983
(1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 100879078
(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
methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
CID 3122743
(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
(1S,2R,3aS,4S,9bR)-1-chloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 98546458
ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
CID 100868385

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate (CID 11917926) is (1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate is CC(=O)c1ccc2c(c1)[C@H]1[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](C(=O)[O-])N2.
What is the InChIKey of (1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is HFXTYQITEZRVMW-FZIGORSYSA-M. The full InChI is InChI=1S/C21H19ClN2O5S/c1-10(25)11-6-7-14-12(8-11)18-13(20(23-14)21(26)27)9-17(19(18)22)30-16-5-3-2-4-15(16)24(28)29/h2-8,13,17-20,23H,9H2,1H3,(H,26,27)/p-1/t13-,17+,18-,19+,20-/m1/s1.
What are the key properties of (1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate?
(1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 445.90 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 11917926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).