methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate

C26H23Cl2N5O2 — CID 135145864

IUPACmethyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cnc3c(Nc4cccc(-c5cccc(N)c5Cl)c4Cl)nccc3c2)C1
InChIInChI=1S/C26H23Cl2N5O2/c1-35-26(34)17-13-33(14-17)12-15-10-16-8-9-30-25(24(16)31-11-15)32-21-7-3-5-19(23(21)28)18-4-2-6-20(29)22(18)27/h2-11,17H,12-14,29H2,1H3,(H,30,32)
InChIKeyHKGDCEVFPURUDZ-UHFFFAOYSA-N
MW508.41 g/mol
LogP5.53
Rot. Bonds6

About methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate

methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate (PubChem CID 135145864) has the molecular formula C26H23Cl2N5O2 and a molecular weight of 508.41 g/mol. Its IUPAC name is methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
PubChem CID135145864
Molecular FormulaC26H23Cl2N5O2
Molecular Weight508.41 g/mol
Exact Mass507.12
IUPAC Namemethyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cnc3c(Nc4cccc(-c5cccc(N)c5Cl)c4Cl)nccc3c2)C1
InChIInChI=1S/C26H23Cl2N5O2/c1-35-26(34)17-13-33(14-17)12-15-10-16-8-9-30-25(24(16)31-11-15)32-21-7-3-5-19(23(21)28)18-4-2-6-20(29)22(18)27/h2-11,17H,12-14,29H2,1H3,(H,30,32)
InChIKeyHKGDCEVFPURUDZ-UHFFFAOYSA-N
XLogP5.53
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate (CID 135145864) is methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2cnc3c(Nc4cccc(-c5cccc(N)c5Cl)c4Cl)nccc3c2)C1.
What is the InChIKey of methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?
The InChIKey is HKGDCEVFPURUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O2/c1-35-26(34)17-13-33(14-17)12-15-10-16-8-9-30-25(24(16)31-11-15)32-21-7-3-5-19(23(21)28)18-4-2-6-20(29)22(18)27/h2-11,17H,12-14,29H2,1H3,(H,30,32).
What are the key properties of methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?
methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate has a molecular weight of 508.41 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 135145864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).