bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride

C50H68Cl4N10O5 — CID 71300741

IUPACbis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride
SMILESCCCCOc1cc(C(=O)NCCN2CCN(c3ccccn3)CC2)c2ccccc2n1.CCCCOc1cc(C(=O)NCCN2CCN(c3ccccn3)CC2)c2ccccc2n1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C25H31N5O2.4ClH.H2O/c2*1-2-3-18-32-24-19-21(20-8-4-5-9-22(20)28-24)25(31)27-12-13-29-14-16-30(17-15-29)23-10-6-7-11-26-23;;;;;/h2*4-11,19H,2-3,12-18H2,1H3,(H,27,31);4*1H;1H2
InChIKeyTVGMZUCKJJXUSM-UHFFFAOYSA-N
MW1030.97 g/mol
LogP7.58
Rot. Bonds18

About bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride

bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride (PubChem CID 71300741) has the molecular formula C50H68Cl4N10O5 and a molecular weight of 1030.97 g/mol. Its IUPAC name is bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride
PubChem CID71300741
Molecular FormulaC50H68Cl4N10O5
Molecular Weight1030.97 g/mol
Exact Mass1028.41
IUPAC Namebis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride
SMILESCCCCOc1cc(C(=O)NCCN2CCN(c3ccccn3)CC2)c2ccccc2n1.CCCCOc1cc(C(=O)NCCN2CCN(c3ccccn3)CC2)c2ccccc2n1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C25H31N5O2.4ClH.H2O/c2*1-2-3-18-32-24-19-21(20-8-4-5-9-22(20)28-24)25(31)27-12-13-29-14-16-30(17-15-29)23-10-6-7-11-26-23;;;;;/h2*4-11,19H,2-3,12-18H2,1H3,(H,27,31);4*1H;1H2
InChIKeyTVGMZUCKJJXUSM-UHFFFAOYSA-N
XLogP7.58
TPSA172.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.97
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride?
The IUPAC name of bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride (CID 71300741) is bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride?
The canonical SMILES for bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride is CCCCOc1cc(C(=O)NCCN2CCN(c3ccccn3)CC2)c2ccccc2n1.CCCCOc1cc(C(=O)NCCN2CCN(c3ccccn3)CC2)c2ccccc2n1.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride?
The InChIKey is TVGMZUCKJJXUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H31N5O2.4ClH.H2O/c2*1-2-3-18-32-24-19-21(20-8-4-5-9-22(20)28-24)25(31)27-12-13-29-14-16-30(17-15-29)23-10-6-7-11-26-23;;;;;/h2*4-11,19H,2-3,12-18H2,1H3,(H,27,31);4*1H;1H2.
What are the key properties of bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride?
bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride has a molecular weight of 1030.97 g/mol, XLogP of 7.58, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]quinoline-4-carboxamide);hydrate;tetrahydrochloride is sourced from PubChem (CID 71300741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).