4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one

C21H27N5O3 — CID 95115310

IUPAC4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCN(c4cn[nH]c(=O)c4)C3)CC2)cc1
InChIInChI=1S/C21H27N5O3/c1-29-19-6-4-17(5-7-19)24-9-11-25(12-10-24)21(28)16-3-2-8-26(15-16)18-13-20(27)23-22-14-18/h4-7,13-14,16H,2-3,8-12,15H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeyLQAUPUPREBNJCL-MRXNPFEDSA-N
MW397.48 g/mol
LogP1.34
Rot. Bonds4

About 4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one

4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one (PubChem CID 95115310) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one
PubChem CID95115310
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCN(c4cn[nH]c(=O)c4)C3)CC2)cc1
InChIInChI=1S/C21H27N5O3/c1-29-19-6-4-17(5-7-19)24-9-11-25(12-10-24)21(28)16-3-2-8-26(15-16)18-13-20(27)23-22-14-18/h4-7,13-14,16H,2-3,8-12,15H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeyLQAUPUPREBNJCL-MRXNPFEDSA-N
XLogP1.34
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one
CID 53203838
ethyl 4-[1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 53203769
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 3223330
4-[(3R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1H-pyridazin-6-one
CID 95115266
ethyl 1-[(3R)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 95115378
ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
CID 91654996
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90612025
methyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 117028088
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone
CID 29105052
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 110682116
(3R)-N-(2-methoxyethyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115370

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one (CID 95115310) is 4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one is COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(c4cn[nH]c(=O)c4)C3)CC2)cc1.
What is the InChIKey of 4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one?
The InChIKey is LQAUPUPREBNJCL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-29-19-6-4-17(5-7-19)24-9-11-25(12-10-24)21(28)16-3-2-8-26(15-16)18-13-20(27)23-22-14-18/h4-7,13-14,16H,2-3,8-12,15H2,1H3,(H,23,27)/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one?
4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one has a molecular weight of 397.48 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 95115310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).