4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide

C39H44N8O5 — CID 46891626

IUPAC4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide
SMILESNCCOc1cc(C(=O)Nc2cc(OCCN3CCCC3)c3ccccc3n2)nc(C(=O)Nc2cc(OCCN3CCCC3)c3ccccc3n2)c1
InChIInChI=1S/C39H44N8O5/c40-13-20-50-27-23-32(38(48)44-36-25-34(28-9-1-3-11-30(28)42-36)51-21-18-46-14-5-6-15-46)41-33(24-27)39(49)45-37-26-35(29-10-2-4-12-31(29)43-37)52-22-19-47-16-7-8-17-47/h1-4,9-12,23-26H,5-8,13-22,40H2,(H,42,44,48)(H,43,45,49)
InChIKeyZNJSVFXFCLLIKA-UHFFFAOYSA-N
MW704.83 g/mol
LogP4.97
Rot. Bonds15

About 4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide

4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide (PubChem CID 46891626) has the molecular formula C39H44N8O5 and a molecular weight of 704.83 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide
PubChem CID46891626
Molecular FormulaC39H44N8O5
Molecular Weight704.83 g/mol
Exact Mass704.34
IUPAC Name4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide
SMILESNCCOc1cc(C(=O)Nc2cc(OCCN3CCCC3)c3ccccc3n2)nc(C(=O)Nc2cc(OCCN3CCCC3)c3ccccc3n2)c1
InChIInChI=1S/C39H44N8O5/c40-13-20-50-27-23-32(38(48)44-36-25-34(28-9-1-3-11-30(28)42-36)51-21-18-46-14-5-6-15-46)41-33(24-27)39(49)45-37-26-35(29-10-2-4-12-31(29)43-37)52-22-19-47-16-7-8-17-47/h1-4,9-12,23-26H,5-8,13-22,40H2,(H,42,44,48)(H,43,45,49)
InChIKeyZNJSVFXFCLLIKA-UHFFFAOYSA-N
XLogP4.97
TPSA157.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide?
The IUPAC name of 4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide (CID 46891626) is 4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide is NCCOc1cc(C(=O)Nc2cc(OCCN3CCCC3)c3ccccc3n2)nc(C(=O)Nc2cc(OCCN3CCCC3)c3ccccc3n2)c1.
What is the InChIKey of 4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide?
The InChIKey is ZNJSVFXFCLLIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8O5/c40-13-20-50-27-23-32(38(48)44-36-25-34(28-9-1-3-11-30(28)42-36)51-21-18-46-14-5-6-15-46)41-33(24-27)39(49)45-37-26-35(29-10-2-4-12-31(29)43-37)52-22-19-47-16-7-8-17-47/h1-4,9-12,23-26H,5-8,13-22,40H2,(H,42,44,48)(H,43,45,49).
What are the key properties of 4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide?
4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide has a molecular weight of 704.83 g/mol, XLogP of 4.97, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-2-N,6-N-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 46891626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).