2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide

C36H32FN7O5 — CID 46849512

IUPAC2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide
SMILESNCCOc1cc(NC(=O)c2cc(OCc3ccc(F)cc3)cc(C(=O)Nc3cc(OCCN)c4ccccc4n3)n2)nc2ccccc12
InChIInChI=1S/C36H32FN7O5/c37-23-11-9-22(10-12-23)21-49-24-17-29(35(45)43-33-19-31(47-15-13-38)25-5-1-3-7-27(25)41-33)40-30(18-24)36(46)44-34-20-32(48-16-14-39)26-6-2-4-8-28(26)42-34/h1-12,17-20H,13-16,21,38-39H2,(H,41,43,45)(H,42,44,46)
InChIKeyCXPYZIOKNBSAIJ-UHFFFAOYSA-N
MW661.69 g/mol
LogP5.08
Rot. Bonds13

About 2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide

2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide (PubChem CID 46849512) has the molecular formula C36H32FN7O5 and a molecular weight of 661.69 g/mol. Its IUPAC name is 2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide
PubChem CID46849512
Molecular FormulaC36H32FN7O5
Molecular Weight661.69 g/mol
Exact Mass661.24
IUPAC Name2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide
SMILESNCCOc1cc(NC(=O)c2cc(OCc3ccc(F)cc3)cc(C(=O)Nc3cc(OCCN)c4ccccc4n3)n2)nc2ccccc12
InChIInChI=1S/C36H32FN7O5/c37-23-11-9-22(10-12-23)21-49-24-17-29(35(45)43-33-19-31(47-15-13-38)25-5-1-3-7-27(25)41-33)40-30(18-24)36(46)44-34-20-32(48-16-14-39)26-6-2-4-8-28(26)42-34/h1-12,17-20H,13-16,21,38-39H2,(H,41,43,45)(H,42,44,46)
InChIKeyCXPYZIOKNBSAIJ-UHFFFAOYSA-N
XLogP5.08
TPSA176.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.69
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide (CID 46849512) is 2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide is NCCOc1cc(NC(=O)c2cc(OCc3ccc(F)cc3)cc(C(=O)Nc3cc(OCCN)c4ccccc4n3)n2)nc2ccccc12.
What is the InChIKey of 2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide?
The InChIKey is CXPYZIOKNBSAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN7O5/c37-23-11-9-22(10-12-23)21-49-24-17-29(35(45)43-33-19-31(47-15-13-38)25-5-1-3-7-27(25)41-33)40-30(18-24)36(46)44-34-20-32(48-16-14-39)26-6-2-4-8-28(26)42-34/h1-12,17-20H,13-16,21,38-39H2,(H,41,43,45)(H,42,44,46).
What are the key properties of 2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide?
2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide has a molecular weight of 661.69 g/mol, XLogP of 5.08, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[4-(2-aminoethoxy)quinolin-2-yl]-4-[(4-fluorophenyl)methoxy]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 46849512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).