[(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate

C16H22N2O4S — CID 88785394

IUPAC[(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate
SMILESCN1C[C@H](COS(C)(=O)=O)CC2c3cccc(N)c3C(=O)CC21
InChIInChI=1S/C16H22N2O4S/c1-18-8-10(9-22-23(2,20)21)6-12-11-4-3-5-13(17)16(11)15(19)7-14(12)18/h3-5,10,12,14H,6-9,17H2,1-2H3/t10-,12?,14?/m1/s1
InChIKeyMUKWULVMNKJTPT-PWQPVHBWSA-N
MW338.43 g/mol
LogP1.24
Rot. Bonds3

About [(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate

[(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate (PubChem CID 88785394) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate
PubChem CID88785394
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate
SMILESCN1C[C@H](COS(C)(=O)=O)CC2c3cccc(N)c3C(=O)CC21
InChIInChI=1S/C16H22N2O4S/c1-18-8-10(9-22-23(2,20)21)6-12-11-4-3-5-13(17)16(11)15(19)7-14(12)18/h3-5,10,12,14H,6-9,17H2,1-2H3/t10-,12?,14?/m1/s1
InChIKeyMUKWULVMNKJTPT-PWQPVHBWSA-N
XLogP1.24
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate (CID 88785394) is [(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate is CN1C[C@H](COS(C)(=O)=O)CC2c3cccc(N)c3C(=O)CC21.
What is the InChIKey of [(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate?
The InChIKey is MUKWULVMNKJTPT-PWQPVHBWSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-18-8-10(9-22-23(2,20)21)6-12-11-4-3-5-13(17)16(11)15(19)7-14(12)18/h3-5,10,12,14H,6-9,17H2,1-2H3/t10-,12?,14?/m1/s1.
What are the key properties of [(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate?
[(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate has a molecular weight of 338.43 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-7-amino-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 88785394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).