1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone

C18H29N5O — CID 124544976

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)CN2CCCN(c3cccnn3)CC2)C1
InChIInChI=1S/C18H29N5O/c1-15-11-16(2)13-23(12-15)18(24)14-21-7-4-8-22(10-9-21)17-5-3-6-19-20-17/h3,5-6,15-16H,4,7-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyHZFQPWQPFVNFHL-HOTGVXAUSA-N
MW331.46 g/mol
LogP1.49
Rot. Bonds3

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 124544976) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
PubChem CID124544976
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)CN2CCCN(c3cccnn3)CC2)C1
InChIInChI=1S/C18H29N5O/c1-15-11-16(2)13-23(12-15)18(24)14-21-7-4-8-22(10-9-21)17-5-3-6-19-20-17/h3,5-6,15-16H,4,7-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyHZFQPWQPFVNFHL-HOTGVXAUSA-N
XLogP1.49
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 86894393
1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 86894386
2-[4-(3-acetyl-2-pyridinyl)piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 95971662
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)ethanone
CID 52515429
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 39999948
(2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol
CID 124874313
5-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-amine
CID 55079861
2-(2-ethylbenzimidazol-1-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 136524686
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
CID 94447840
(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 98694188
2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 126777762
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 47536734

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone (CID 124544976) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone is C[C@H]1C[C@H](C)CN(C(=O)CN2CCCN(c3cccnn3)CC2)C1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is HZFQPWQPFVNFHL-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29N5O/c1-15-11-16(2)13-23(12-15)18(24)14-21-7-4-8-22(10-9-21)17-5-3-6-19-20-17/h3,5-6,15-16H,4,7-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 331.46 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 124544976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).