methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate

C27H25Cl2N3O2S — CID 11752832

IUPACmethyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=S)NCc1ccccc1)[C@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C27H25Cl2N3O2S/c1-34-26(33)18-8-10-23-20(13-18)25-19(24(31-23)17-7-9-21(28)22(29)14-17)11-12-32(25)27(35)30-15-16-5-3-2-4-6-16/h2-10,13-14,19,24-25,31H,11-12,15H2,1H3,(H,30,35)/t19-,24-,25-/m0/s1
InChIKeyNXNSJSVADOLMFB-LQGLAIQGSA-N
MW526.49 g/mol
LogP6.38
Rot. Bonds4

About methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate

methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate (PubChem CID 11752832) has the molecular formula C27H25Cl2N3O2S and a molecular weight of 526.49 g/mol. Its IUPAC name is methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
PubChem CID11752832
Molecular FormulaC27H25Cl2N3O2S
Molecular Weight526.49 g/mol
Exact Mass525.10
IUPAC Namemethyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=S)NCc1ccccc1)[C@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C27H25Cl2N3O2S/c1-34-26(33)18-8-10-23-20(13-18)25-19(24(31-23)17-7-9-21(28)22(29)14-17)11-12-32(25)27(35)30-15-16-5-3-2-4-6-16/h2-10,13-14,19,24-25,31H,11-12,15H2,1H3,(H,30,35)/t19-,24-,25-/m0/s1
InChIKeyNXNSJSVADOLMFB-LQGLAIQGSA-N
XLogP6.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate with MolForge

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Related Compounds

methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
CID 101144444
1-O-benzyl 8-O-methyl (3aS,4R)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate
CID 135005175
benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 90040827
benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 154717770
4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770
4-[(3aS,4R,9bS)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235772
ethyl (3aR,4S,9bR)-4-(3-azidopropyl)-1-(benzylcarbamoyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
CID 102453879
methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
benzyl (3aS,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 15418278
methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate
CID 11954449
tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 58919356
tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 58919429

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
The IUPAC name of methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate (CID 11752832) is methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate.
What is the SMILES notation for methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
The canonical SMILES for methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=S)NCc1ccccc1)[C@H](c1ccc(Cl)c(Cl)c1)N2.
What is the InChIKey of methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
The InChIKey is NXNSJSVADOLMFB-LQGLAIQGSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2S/c1-34-26(33)18-8-10-23-20(13-18)25-19(24(31-23)17-7-9-21(28)22(29)14-17)11-12-32(25)27(35)30-15-16-5-3-2-4-6-16/h2-10,13-14,19,24-25,31H,11-12,15H2,1H3,(H,30,35)/t19-,24-,25-/m0/s1.
What are the key properties of methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate has a molecular weight of 526.49 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,9bS)-1-(benzylcarbamothioyl)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate is sourced from PubChem (CID 11752832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).