[(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate

C26H27ClN2O3S — CID 54581354

IUPAC[(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate
SMILESCCC1[C@@H]2Nc3ccc(Cl)cc3C(c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27ClN2O3S/c1-3-24-26-22(16-29(24)32-33(30,31)20-12-9-17(2)10-13-20)25(18-7-5-4-6-8-18)21-15-19(27)11-14-23(21)28-26/h4-15,22,24-26,28H,3,16H2,1-2H3/t22-,24?,25?,26-/m1/s1
InChIKeyBELDZSBSZPXYGY-UGTDRXCCSA-N
MW483.03 g/mol
LogP5.61
Rot. Bonds5

About [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate

[(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate (PubChem CID 54581354) has the molecular formula C26H27ClN2O3S and a molecular weight of 483.03 g/mol. Its IUPAC name is [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate
PubChem CID54581354
Molecular FormulaC26H27ClN2O3S
Molecular Weight483.03 g/mol
Exact Mass482.14
IUPAC Name[(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate
SMILESCCC1[C@@H]2Nc3ccc(Cl)cc3C(c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27ClN2O3S/c1-3-24-26-22(16-29(24)32-33(30,31)20-12-9-17(2)10-13-20)25(18-7-5-4-6-8-18)21-15-19(27)11-14-23(21)28-26/h4-15,22,24-26,28H,3,16H2,1-2H3/t22-,24?,25?,26-/m1/s1
InChIKeyBELDZSBSZPXYGY-UGTDRXCCSA-N
XLogP5.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate (CID 54581354) is [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate is CCC1[C@@H]2Nc3ccc(Cl)cc3C(c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate?
The InChIKey is BELDZSBSZPXYGY-UGTDRXCCSA-N. The full InChI is InChI=1S/C26H27ClN2O3S/c1-3-24-26-22(16-29(24)32-33(30,31)20-12-9-17(2)10-13-20)25(18-7-5-4-6-8-18)21-15-19(27)11-14-23(21)28-26/h4-15,22,24-26,28H,3,16H2,1-2H3/t22-,24?,25?,26-/m1/s1.
What are the key properties of [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate?
[(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate has a molecular weight of 483.03 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54581354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).