dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium

C18H18Cl5N3O4Ti — CID 175839551

IUPACdimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium
SMILESCOC(=O)C(=Cc1cnc(N2CC[C@H]2C)c2cnc(Cl)cc12)C(=O)OC.Cl[Ti](Cl)(Cl)Cl
InChIInChI=1S/C18H18ClN3O4.4ClH.Ti/c1-10-4-5-22(10)16-14-9-20-15(19)7-12(14)11(8-21-16)6-13(17(23)25-2)18(24)26-3;;;;;/h6-10H,4-5H2,1-3H3;4*1H;/q;;;;;+4/p-4/t10-;;;;;/m1...../s1
InChIKeyCBEWUHZCUNLVJW-CVDDZGRDSA-J
MW565.49 g/mol
LogP5.37
Rot. Bonds4

About dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium

dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium (PubChem CID 175839551) has the molecular formula C18H18Cl5N3O4Ti and a molecular weight of 565.49 g/mol. Its IUPAC name is dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium.

Molecular Properties

Compound Namedimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium
PubChem CID175839551
Molecular FormulaC18H18Cl5N3O4Ti
Molecular Weight565.49 g/mol
Exact Mass562.92
IUPAC Namedimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium
SMILESCOC(=O)C(=Cc1cnc(N2CC[C@H]2C)c2cnc(Cl)cc12)C(=O)OC.Cl[Ti](Cl)(Cl)Cl
InChIInChI=1S/C18H18ClN3O4.4ClH.Ti/c1-10-4-5-22(10)16-14-9-20-15(19)7-12(14)11(8-21-16)6-13(17(23)25-2)18(24)26-3;;;;;/h6-10H,4-5H2,1-3H3;4*1H;/q;;;;;+4/p-4/t10-;;;;;/m1...../s1
InChIKeyCBEWUHZCUNLVJW-CVDDZGRDSA-J
XLogP5.37
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium?
The IUPAC name of dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium (CID 175839551) is dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium.
What is the SMILES notation for dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium?
The canonical SMILES for dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium is COC(=O)C(=Cc1cnc(N2CC[C@H]2C)c2cnc(Cl)cc12)C(=O)OC.Cl[Ti](Cl)(Cl)Cl.
What is the InChIKey of dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium?
The InChIKey is CBEWUHZCUNLVJW-CVDDZGRDSA-J. The full InChI is InChI=1S/C18H18ClN3O4.4ClH.Ti/c1-10-4-5-22(10)16-14-9-20-15(19)7-12(14)11(8-21-16)6-13(17(23)25-2)18(24)26-3;;;;;/h6-10H,4-5H2,1-3H3;4*1H;/q;;;;;+4/p-4/t10-;;;;;/m1...../s1.
What are the key properties of dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium?
dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium has a molecular weight of 565.49 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium is sourced from PubChem (CID 175839551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).