tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid

C74H98N18O10 — CID 173387813

IUPACtris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid
SMILESCCOC(=O)CNCCn1c(NC2CCN(Cc3ccccc3)CC2)nc2cccnc21.CCOC(=O)CNCCn1c(NC2CCN(Cc3ccccc3)CC2)nc2cccnc21.CCOC(=O)CNCCn1c(NC2CCN(Cc3ccccc3)CC2)nc2cccnc21.O=C(O)C(=O)O
InChIInChI=1S/3C24H32N6O2.C2H2O4/c3*1-2-32-22(31)17-25-13-16-30-23-21(9-6-12-26-23)28-24(30)27-20-10-14-29(15-11-20)18-19-7-4-3-5-8-19;3-1(4)2(5)6/h3*3-9,12,20,25H,2,10-11,13-18H2,1H3,(H,27,28);(H,3,4)(H,5,6)
InChIKeyYTAZULCSUFPEBK-UHFFFAOYSA-N
MW1399.71 g/mol
LogP7.14
Rot. Bonds30

About tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid

tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid (PubChem CID 173387813) has the molecular formula C74H98N18O10 and a molecular weight of 1399.71 g/mol. Its IUPAC name is tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid.

Molecular Properties

Compound Nametris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid
PubChem CID173387813
Molecular FormulaC74H98N18O10
Molecular Weight1399.71 g/mol
Exact Mass1398.77
IUPAC Nametris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid
SMILESCCOC(=O)CNCCn1c(NC2CCN(Cc3ccccc3)CC2)nc2cccnc21.CCOC(=O)CNCCn1c(NC2CCN(Cc3ccccc3)CC2)nc2cccnc21.CCOC(=O)CNCCn1c(NC2CCN(Cc3ccccc3)CC2)nc2cccnc21.O=C(O)C(=O)O
InChIInChI=1S/3C24H32N6O2.C2H2O4/c3*1-2-32-22(31)17-25-13-16-30-23-21(9-6-12-26-23)28-24(30)27-20-10-14-29(15-11-20)18-19-7-4-3-5-8-19;3-1(4)2(5)6/h3*3-9,12,20,25H,2,10-11,13-18H2,1H3,(H,27,28);(H,3,4)(H,5,6)
InChIKeyYTAZULCSUFPEBK-UHFFFAOYSA-N
XLogP7.14
TPSA327.53 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001399.71
LogP ≤ 57.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid?
The IUPAC name of tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid (CID 173387813) is tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid.
What is the SMILES notation for tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid?
The canonical SMILES for tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid is CCOC(=O)CNCCn1c(NC2CCN(Cc3ccccc3)CC2)nc2cccnc21.CCOC(=O)CNCCn1c(NC2CCN(Cc3ccccc3)CC2)nc2cccnc21.CCOC(=O)CNCCn1c(NC2CCN(Cc3ccccc3)CC2)nc2cccnc21.O=C(O)C(=O)O.
What is the InChIKey of tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid?
The InChIKey is YTAZULCSUFPEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H32N6O2.C2H2O4/c3*1-2-32-22(31)17-25-13-16-30-23-21(9-6-12-26-23)28-24(30)27-20-10-14-29(15-11-20)18-19-7-4-3-5-8-19;3-1(4)2(5)6/h3*3-9,12,20,25H,2,10-11,13-18H2,1H3,(H,27,28);(H,3,4)(H,5,6).
What are the key properties of tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid?
tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid has a molecular weight of 1399.71 g/mol, XLogP of 7.14, 30 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tris(ethyl 2-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethylamino]acetate);oxalic acid is sourced from PubChem (CID 173387813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).