3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride

C35H36Cl2N10O7 — CID 171360327

About 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride

3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride (PubChem CID 171360327) has the molecular formula C35H36Cl2N10O7 and a molecular weight of 779.64 g/mol. Its IUPAC name is 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride
• PubChem CID: 171360327
• Molecular Formula: C35H36Cl2N10O7
• Molecular Weight: 779.64 g/mol
• Exact Mass: 778.21
• IUPAC Name: 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride
• SMILES: Cl.Cl.NCCOc1cc(NC(=O)c2cc(OCc3cn(CCC(=O)O)nn3)cc(C(=O)Nc3cc(OCCN)c4ccccc4n3)n2)nc2ccccc12
• InChI: InChI=1S/C35H34N10O7.2ClH/c36-10-13-50-29-17-31(39-25-7-3-1-5-23(25)29)41-34(48)27-15-22(52-20-21-19-45(44-43-21)12-9-33(46)47)16-28(38-27)35(49)42-32-18-30(51-14-11-37)24-6-2-4-8-26(24)40-32;;/h1-8,15-19H,9-14,20,36-37H2,(H,46,47)(H,39,41,48)(H,40,42,49);2*1H
• InChIKey: RADVIURFAPJISB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 244.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride?

The IUPAC name of 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride (CID 171360327) is 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride.

What is the SMILES notation for 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride?

The canonical SMILES for 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride is Cl.Cl.NCCOc1cc(NC(=O)c2cc(OCc3cn(CCC(=O)O)nn3)cc(C(=O)Nc3cc(OCCN)c4ccccc4n3)n2)nc2ccccc12.

What is the InChIKey of 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride?

The InChIKey is RADVIURFAPJISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N10O7.2ClH/c36-10-13-50-29-17-31(39-25-7-3-1-5-23(25)29)41-34(48)27-15-22(52-20-21-19-45(44-43-21)12-9-33(46)47)16-28(38-27)35(49)42-32-18-30(51-14-11-37)24-6-2-4-8-26(24)40-32;;/h1-8,15-19H,9-14,20,36-37H2,(H,46,47)(H,39,41,48)(H,40,42,49);2*1H.

What are the key properties of 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride?

3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride has a molecular weight of 779.64 g/mol, XLogP of 3.85, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 171360327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).