1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C21H30N4O4S — CID 134698083

IUPAC1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc3ccccc3nc2N2CCOCC2)C[C@@H]1O
InChIInChI=1S/C21H30N4O4S/c1-23(2)30(27,28)15-18-13-24(14-20(18)26)12-17-11-16-5-3-4-6-19(16)22-21(17)25-7-9-29-10-8-25/h3-6,11,18,20,26H,7-10,12-15H2,1-2H3/t18-,20-/m0/s1
InChIKeyYFRIWEQKTMIHBC-ICSRJNTNSA-N
MW434.56 g/mol
LogP0.76
Rot. Bonds6

About 1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134698083) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134698083
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc3ccccc3nc2N2CCOCC2)C[C@@H]1O
InChIInChI=1S/C21H30N4O4S/c1-23(2)30(27,28)15-18-13-24(14-20(18)26)12-17-11-16-5-3-4-6-19(16)22-21(17)25-7-9-29-10-8-25/h3-6,11,18,20,26H,7-10,12-15H2,1-2H3/t18-,20-/m0/s1
InChIKeyYFRIWEQKTMIHBC-ICSRJNTNSA-N
XLogP0.76
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134698083) is 1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc3ccccc3nc2N2CCOCC2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is YFRIWEQKTMIHBC-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-23(2)30(27,28)15-18-13-24(14-20(18)26)12-17-11-16-5-3-4-6-19(16)22-21(17)25-7-9-29-10-8-25/h3-6,11,18,20,26H,7-10,12-15H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 434.56 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134698083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).