ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate

C33H41N5O3 — CID 10973701

IUPACethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cn2nc(NCCCN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)ccc2n1
InChIInChI=1S/C33H41N5O3/c1-4-41-31(39)32(2,3)28-24-38-30(35-28)17-16-29(36-38)34-20-11-21-37-22-18-27(19-23-37)33(40,25-12-7-5-8-13-25)26-14-9-6-10-15-26/h5-10,12-17,24,27,40H,4,11,18-23H2,1-3H3,(H,34,36)
InChIKeySALURKBZVUCTBC-UHFFFAOYSA-N
MW555.72 g/mol
LogP5.02
Rot. Bonds11

About ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate

ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate (PubChem CID 10973701) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate
PubChem CID10973701
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC Nameethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cn2nc(NCCCN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)ccc2n1
InChIInChI=1S/C33H41N5O3/c1-4-41-31(39)32(2,3)28-24-38-30(35-28)17-16-29(36-38)34-20-11-21-37-22-18-27(19-23-37)33(40,25-12-7-5-8-13-25)26-14-9-6-10-15-26/h5-10,12-17,24,27,40H,4,11,18-23H2,1-3H3,(H,34,36)
InChIKeySALURKBZVUCTBC-UHFFFAOYSA-N
XLogP5.02
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate (CID 10973701) is ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1cn2nc(NCCCN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)ccc2n1.
What is the InChIKey of ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate?
The InChIKey is SALURKBZVUCTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-4-41-31(39)32(2,3)28-24-38-30(35-28)17-16-29(36-38)34-20-11-21-37-22-18-27(19-23-37)33(40,25-12-7-5-8-13-25)26-14-9-6-10-15-26/h5-10,12-17,24,27,40H,4,11,18-23H2,1-3H3,(H,34,36).
What are the key properties of ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate?
ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate has a molecular weight of 555.72 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 10973701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).