[(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol

C26H28N2O4S — CID 54666162

IUPAC[(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccccc4)cc3[C@@H]21
InChIInChI=1S/C26H28N2O4S/c1-27-22-13-12-19(18-8-4-3-5-9-18)16-21(22)26-20(23(27)17-29)14-15-28(26)33(30,31)25-11-7-6-10-24(25)32-2/h3-13,16,20,23,26,29H,14-15,17H2,1-2H3/t20-,23-,26-/m1/s1
InChIKeyXYBKEGKWMZWNEC-ROSOWXQZSA-N
MW464.59 g/mol
LogP3.92
Rot. Bonds5

About [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54666162) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54666162
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name[(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccccc4)cc3[C@@H]21
InChIInChI=1S/C26H28N2O4S/c1-27-22-13-12-19(18-8-4-3-5-9-18)16-21(22)26-20(23(27)17-29)14-15-28(26)33(30,31)25-11-7-6-10-24(25)32-2/h3-13,16,20,23,26,29H,14-15,17H2,1-2H3/t20-,23-,26-/m1/s1
InChIKeyXYBKEGKWMZWNEC-ROSOWXQZSA-N
XLogP3.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54666162) is [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccccc4)cc3[C@@H]21.
What is the InChIKey of [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is XYBKEGKWMZWNEC-ROSOWXQZSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-27-22-13-12-19(18-8-4-3-5-9-18)16-21(22)26-20(23(27)17-29)14-15-28(26)33(30,31)25-11-7-6-10-24(25)32-2/h3-13,16,20,23,26,29H,14-15,17H2,1-2H3/t20-,23-,26-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 464.59 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54666162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).