(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone

C23H29N7O — CID 30828730

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc3nncn3n2)CC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N7O/c31-23(29-12-4-11-27(15-16-29)17-19-5-2-1-3-6-19)20-9-13-28(14-10-20)22-8-7-21-25-24-18-30(21)26-22/h1-3,5-8,18,20H,4,9-17H2
InChIKeyNLRYEOGUXRPHQQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.08
Rot. Bonds4

About (4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone

(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone (PubChem CID 30828730) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
PubChem CID30828730
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc3nncn3n2)CC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N7O/c31-23(29-12-4-11-27(15-16-29)17-19-5-2-1-3-6-19)20-9-13-28(14-10-20)22-8-7-21-25-24-18-30(21)26-22/h1-3,5-8,18,20H,4,9-17H2
InChIKeyNLRYEOGUXRPHQQ-UHFFFAOYSA-N
XLogP2.08
TPSA69.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 36907968
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 55585765
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 24666317
(4-benzylpiperazin-1-yl)-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]methanone
CID 30866604
(4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone
CID 31946304
N-(3-phenylpropyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29136292
(1-benzylazetidin-3-yl) N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]carbamate
CID 129357289
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
piperidin-3-yl-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 119879754
N-(2-amino-2-phenylethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide;hydrochloride
CID 119528063
N-(4-phenylbutan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 42652793

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone (CID 30828730) is (4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ccc3nncn3n2)CC1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The InChIKey is NLRYEOGUXRPHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c31-23(29-12-4-11-27(15-16-29)17-19-5-2-1-3-6-19)20-9-13-28(14-10-20)22-8-7-21-25-24-18-30(21)26-22/h1-3,5-8,18,20H,4,9-17H2.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone has a molecular weight of 419.53 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 30828730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).