ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate

C21H27N5O4 — CID 30866545

IUPACethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(-c4ccco4)nn3)C2)CC1
InChIInChI=1S/C21H27N5O4/c1-2-29-21(28)25-12-10-24(11-13-25)20(27)16-5-3-9-26(15-16)19-8-7-17(22-23-19)18-6-4-14-30-18/h4,6-8,14,16H,2-3,5,9-13,15H2,1H3/t16-/m1/s1
InChIKeySAGPFPZNNAYJDJ-MRXNPFEDSA-N
MW413.48 g/mol
LogP2.25
Rot. Bonds4

About ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 30866545) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID30866545
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Nameethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(-c4ccco4)nn3)C2)CC1
InChIInChI=1S/C21H27N5O4/c1-2-29-21(28)25-12-10-24(11-13-25)20(27)16-5-3-9-26(15-16)19-8-7-17(22-23-19)18-6-4-14-30-18/h4,6-8,14,16H,2-3,5,9-13,15H2,1H3/t16-/m1/s1
InChIKeySAGPFPZNNAYJDJ-MRXNPFEDSA-N
XLogP2.25
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[1-[6-(furan-2-yl)pyridazin-3-yl]piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 121071483
cyclopropyl-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 40804993
[1-[6-(furan-2-yl)pyridazin-3-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 30364279
[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 121070612
[(3R)-1-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]piperidin-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 92746923
[(3R)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93055749
ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 53038525
1-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 40804995
N-[(2-fluorophenyl)methyl]-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121071493
(3S)-1-[6-(furan-2-yl)pyridazin-3-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 30866511
ethyl 1-[1-(6-methylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 121118394
ethyl 4-[1-(6-methylpyridazin-3-yl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 121118763

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate (CID 30866545) is ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(-c4ccco4)nn3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is SAGPFPZNNAYJDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-2-29-21(28)25-12-10-24(11-13-25)20(27)16-5-3-9-26(15-16)19-8-7-17(22-23-19)18-6-4-14-30-18/h4,6-8,14,16H,2-3,5,9-13,15H2,1H3/t16-/m1/s1.
What are the key properties of ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 30866545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).