ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate

C22H33N5O4 — CID 50771915

IUPACethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1
InChIInChI=1S/C22H33N5O4/c1-2-31-22(29)18-7-11-27(12-8-18)21(28)17-5-9-25(10-6-17)19-3-4-20(24-23-19)26-13-15-30-16-14-26/h3-4,17-18H,2,5-16H2,1H3
InChIKeyNPMLBVHFEBSVOQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP1.33
Rot. Bonds5

About ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 50771915) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID50771915
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Nameethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1
InChIInChI=1S/C22H33N5O4/c1-2-31-22(29)18-7-11-27(12-8-18)21(28)17-5-9-25(10-6-17)19-3-4-20(24-23-19)26-13-15-30-16-14-26/h3-4,17-18H,2,5-16H2,1H3
InChIKeyNPMLBVHFEBSVOQ-UHFFFAOYSA-N
XLogP1.33
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate (CID 50771915) is ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1.
What is the InChIKey of ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is NPMLBVHFEBSVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-2-31-22(29)18-7-11-27(12-8-18)21(28)17-5-9-25(10-6-17)19-3-4-20(24-23-19)26-13-15-30-16-14-26/h3-4,17-18H,2,5-16H2,1H3.
What are the key properties of ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 50771915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).