[(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate

C22H27ClN2O3S — CID 54583363

IUPAC[(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate
SMILESCCC1[C@@H]2Nc3ccc(Cl)cc3C(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27ClN2O3S/c1-5-20-21-18(22(3,4)17-12-15(23)8-11-19(17)24-21)13-25(20)28-29(26,27)16-9-6-14(2)7-10-16/h6-12,18,20-21,24H,5,13H2,1-4H3/t18-,20?,21+/m0/s1
InChIKeyMGKGPNANXOTYLE-MNBHBKLXSA-N
MW434.99 g/mol
LogP4.75
Rot. Bonds4

About [(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate

[(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate (PubChem CID 54583363) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is [(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate
PubChem CID54583363
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name[(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate
SMILESCCC1[C@@H]2Nc3ccc(Cl)cc3C(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27ClN2O3S/c1-5-20-21-18(22(3,4)17-12-15(23)8-11-19(17)24-21)13-25(20)28-29(26,27)16-9-6-14(2)7-10-16/h6-12,18,20-21,24H,5,13H2,1-4H3/t18-,20?,21+/m0/s1
InChIKeyMGKGPNANXOTYLE-MNBHBKLXSA-N
XLogP4.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[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-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate (CID 54583363) is [(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate is CCC1[C@@H]2Nc3ccc(Cl)cc3C(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate?
The InChIKey is MGKGPNANXOTYLE-MNBHBKLXSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-5-20-21-18(22(3,4)17-12-15(23)8-11-19(17)24-21)13-25(20)28-29(26,27)16-9-6-14(2)7-10-16/h6-12,18,20-21,24H,5,13H2,1-4H3/t18-,20?,21+/m0/s1.
What are the key properties of [(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate?
[(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate has a molecular weight of 434.99 g/mol, XLogP of 4.75, 4 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-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54583363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).