methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate

C30H37N5O6S — CID 130275170

IUPACmethyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate
SMILESCOC(=O)CC1(NS(=O)(=O)c2ccc(OCc3cc(C)nc4c(C)cccc34)cc2)CN(C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C30H37N5O6S/c1-21-6-5-7-26-23(16-22(2)31-28(21)26)18-41-24-8-10-25(11-9-24)42(38,39)32-30(17-27(36)40-4)19-35(20-30)29(37)34-14-12-33(3)13-15-34/h5-11,16,32H,12-15,17-20H2,1-4H3
InChIKeyBUPWKJLXSQLGPC-UHFFFAOYSA-N
MW595.72 g/mol
LogP2.69
Rot. Bonds8

About methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate

methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate (PubChem CID 130275170) has the molecular formula C30H37N5O6S and a molecular weight of 595.72 g/mol. Its IUPAC name is methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate
PubChem CID130275170
Molecular FormulaC30H37N5O6S
Molecular Weight595.72 g/mol
Exact Mass595.25
IUPAC Namemethyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate
SMILESCOC(=O)CC1(NS(=O)(=O)c2ccc(OCc3cc(C)nc4c(C)cccc34)cc2)CN(C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C30H37N5O6S/c1-21-6-5-7-26-23(16-22(2)31-28(21)26)18-41-24-8-10-25(11-9-24)42(38,39)32-30(17-27(36)40-4)19-35(20-30)29(37)34-14-12-33(3)13-15-34/h5-11,16,32H,12-15,17-20H2,1-4H3
InChIKeyBUPWKJLXSQLGPC-UHFFFAOYSA-N
XLogP2.69
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate?
The IUPAC name of methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate (CID 130275170) is methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate?
The canonical SMILES for methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate is COC(=O)CC1(NS(=O)(=O)c2ccc(OCc3cc(C)nc4c(C)cccc34)cc2)CN(C(=O)N2CCN(C)CC2)C1.
What is the InChIKey of methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate?
The InChIKey is BUPWKJLXSQLGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O6S/c1-21-6-5-7-26-23(16-22(2)31-28(21)26)18-41-24-8-10-25(11-9-24)42(38,39)32-30(17-27(36)40-4)19-35(20-30)29(37)34-14-12-33(3)13-15-34/h5-11,16,32H,12-15,17-20H2,1-4H3.
What are the key properties of methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate?
methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate has a molecular weight of 595.72 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate is sourced from PubChem (CID 130275170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).