benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

C25H23ClN2O2 — CID 154717770

IUPACbenzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2[C@H]1c1ccccc1N[C@H]2c1cccc(Cl)c1
InChIInChI=1S/C25H23ClN2O2/c26-19-10-6-9-18(15-19)23-21-13-14-28(24(21)20-11-4-5-12-22(20)27-23)25(29)30-16-17-7-2-1-3-8-17/h1-12,15,21,23-24,27H,13-14,16H2/t21-,23-,24+/m0/s1
InChIKeyAHMQIAUEEYXQDW-OEMFJLHTSA-N
MW418.92 g/mol
LogP6.21
Rot. Bonds3

About benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (PubChem CID 154717770) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
PubChem CID154717770
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Namebenzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2[C@H]1c1ccccc1N[C@H]2c1cccc(Cl)c1
InChIInChI=1S/C25H23ClN2O2/c26-19-10-6-9-18(15-19)23-21-13-14-28(24(21)20-11-4-5-12-22(20)27-23)25(29)30-16-17-7-2-1-3-8-17/h1-12,15,21,23-24,27H,13-14,16H2/t21-,23-,24+/m0/s1
InChIKeyAHMQIAUEEYXQDW-OEMFJLHTSA-N
XLogP6.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3aS,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 15418278
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 170281104
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 67150720
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 (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The IUPAC name of benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (CID 154717770) is benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.
What is the SMILES notation for benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The canonical SMILES for benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H]2[C@H]1c1ccccc1N[C@H]2c1cccc(Cl)c1.
What is the InChIKey of benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The InChIKey is AHMQIAUEEYXQDW-OEMFJLHTSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c26-19-10-6-9-18(15-19)23-21-13-14-28(24(21)20-11-4-5-12-22(20)27-23)25(29)30-16-17-7-2-1-3-8-17/h1-12,15,21,23-24,27H,13-14,16H2/t21-,23-,24+/m0/s1.
What are the key properties of benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate has a molecular weight of 418.92 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is sourced from PubChem (CID 154717770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).