[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone

C28H40N6O — CID 46297905

IUPAC[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(c4ccc(N5CCC(C)CC5)nn4)CC3)CC2C)c1
InChIInChI=1S/C28H40N6O/c1-21-9-13-31(14-10-21)26-7-8-27(30-29-26)32-15-11-24(12-16-32)28(35)33-17-18-34(23(3)20-33)25-6-4-5-22(2)19-25/h4-8,19,21,23-24H,9-18,20H2,1-3H3
InChIKeyQWHUNUMPJZCXBX-UHFFFAOYSA-N
MW476.67 g/mol
LogP3.98
Rot. Bonds4

About [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone

[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone (PubChem CID 46297905) has the molecular formula C28H40N6O and a molecular weight of 476.67 g/mol. Its IUPAC name is [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
PubChem CID46297905
Molecular FormulaC28H40N6O
Molecular Weight476.67 g/mol
Exact Mass476.33
IUPAC Name[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(c4ccc(N5CCC(C)CC5)nn4)CC3)CC2C)c1
InChIInChI=1S/C28H40N6O/c1-21-9-13-31(14-10-21)26-7-8-27(30-29-26)32-15-11-24(12-16-32)28(35)33-17-18-34(23(3)20-33)25-6-4-5-22(2)19-25/h4-8,19,21,23-24H,9-18,20H2,1-3H3
InChIKeyQWHUNUMPJZCXBX-UHFFFAOYSA-N
XLogP3.98
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 92882193
[4-(3-methylphenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methanone
CID 71794792
1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
CID 30442443
3-chloro-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridazine
CID 15124627
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methanone
CID 121118770
[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 20882966
[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783216
1-[4-(3-methyl-4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110741110
[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 50771965
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 58866514
cyclopropyl-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 110727399
(4-methylcyclohexyl)-[(3R)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 71682644

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone?
The IUPAC name of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone (CID 46297905) is [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone?
The canonical SMILES for [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone is Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(N5CCC(C)CC5)nn4)CC3)CC2C)c1.
What is the InChIKey of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone?
The InChIKey is QWHUNUMPJZCXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O/c1-21-9-13-31(14-10-21)26-7-8-27(30-29-26)32-15-11-24(12-16-32)28(35)33-17-18-34(23(3)20-33)25-6-4-5-22(2)19-25/h4-8,19,21,23-24H,9-18,20H2,1-3H3.
What are the key properties of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone?
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone has a molecular weight of 476.67 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 46297905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).