4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride

C33H45Cl3N6O6S — CID 157134864

IUPAC4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride
SMILESC.COc1cc2c(=O)[nH]cnc2cc1OCC1CCN(C)CC1.COc1cc2c(Cl)ncnc2cc1OCC1CCN(C)CC1.O=S(Cl)Cl
InChIInChI=1S/C16H20ClN3O2.C16H21N3O3.CH4.Cl2OS/c1-20-5-3-11(4-6-20)9-22-15-8-13-12(7-14(15)21-2)16(17)19-10-18-13;1-19-5-3-11(4-6-19)9-22-15-8-13-12(7-14(15)21-2)16(20)18-10-17-13;;1-4(2)3/h7-8,10-11H,3-6,9H2,1-2H3;7-8,10-11H,3-6,9H2,1-2H3,(H,17,18,20);1H4;
InChIKeyAJMUIPSEIUGKQJ-UHFFFAOYSA-N
MW760.19 g/mol
LogP6.34
Rot. Bonds8

About 4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride

4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride (PubChem CID 157134864) has the molecular formula C33H45Cl3N6O6S and a molecular weight of 760.19 g/mol. Its IUPAC name is 4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride.

Molecular Properties

Compound Name4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride
PubChem CID157134864
Molecular FormulaC33H45Cl3N6O6S
Molecular Weight760.19 g/mol
Exact Mass758.22
IUPAC Name4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride
SMILESC.COc1cc2c(=O)[nH]cnc2cc1OCC1CCN(C)CC1.COc1cc2c(Cl)ncnc2cc1OCC1CCN(C)CC1.O=S(Cl)Cl
InChIInChI=1S/C16H20ClN3O2.C16H21N3O3.CH4.Cl2OS/c1-20-5-3-11(4-6-20)9-22-15-8-13-12(7-14(15)21-2)16(17)19-10-18-13;1-19-5-3-11(4-6-19)9-22-15-8-13-12(7-14(15)21-2)16(20)18-10-17-13;;1-4(2)3/h7-8,10-11H,3-6,9H2,1-2H3;7-8,10-11H,3-6,9H2,1-2H3,(H,17,18,20);1H4;
InChIKeyAJMUIPSEIUGKQJ-UHFFFAOYSA-N
XLogP6.34
TPSA132.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.19
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride?
The IUPAC name of 4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride (CID 157134864) is 4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride.
What is the SMILES notation for 4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride?
The canonical SMILES for 4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride is C.COc1cc2c(=O)[nH]cnc2cc1OCC1CCN(C)CC1.COc1cc2c(Cl)ncnc2cc1OCC1CCN(C)CC1.O=S(Cl)Cl.
What is the InChIKey of 4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride?
The InChIKey is AJMUIPSEIUGKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2.C16H21N3O3.CH4.Cl2OS/c1-20-5-3-11(4-6-20)9-22-15-8-13-12(7-14(15)21-2)16(17)19-10-18-13;1-19-5-3-11(4-6-19)9-22-15-8-13-12(7-14(15)21-2)16(20)18-10-17-13;;1-4(2)3/h7-8,10-11H,3-6,9H2,1-2H3;7-8,10-11H,3-6,9H2,1-2H3,(H,17,18,20);1H4;.
What are the key properties of 4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride?
4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride has a molecular weight of 760.19 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;methane;6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-3H-quinazolin-4-one;thionyl dichloride is sourced from PubChem (CID 157134864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).