N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide

C19H24N6O3 — CID 167923751

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCCN(C(=O)c3ccc(OC)nn3)C2)N=N1
InChIInChI=1S/C19H24N6O3/c1-3-4-9-19(23-24-19)10-11-20-17(26)14-6-5-12-25(13-14)18(27)15-7-8-16(28-2)22-21-15/h1,7-8,14H,4-6,9-13H2,2H3,(H,20,26)
InChIKeyHWLLAAJNTRAGDQ-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.42
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide (PubChem CID 167923751) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide
PubChem CID167923751
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCCN(C(=O)c3ccc(OC)nn3)C2)N=N1
InChIInChI=1S/C19H24N6O3/c1-3-4-9-19(23-24-19)10-11-20-17(26)14-6-5-12-25(13-14)18(27)15-7-8-16(28-2)22-21-15/h1,7-8,14H,4-6,9-13H2,2H3,(H,20,26)
InChIKeyHWLLAAJNTRAGDQ-UHFFFAOYSA-N
XLogP1.42
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
CID 166409944
[(3S)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(6-methoxypyridazin-3-yl)methanone
CID 95773881
(3R)-N-(3-methoxypropyl)-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 97265102
methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
CID 60608356
1-(3,4-dichlorobenzoyl)-N-(2-hydroxypropyl)piperidine-3-carboxamide
CID 78862407
(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 94082313
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 167894608
[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-(6-methoxypyridazin-3-yl)methanone
CID 98187752
N-[2-(methylamino)ethyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 119500246
1-(4-fluorobenzoyl)-N-[(6-methoxy-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 51306191
(3S)-1-[4-(6-methoxypyridazin-3-yl)benzoyl]piperidine-3-carboxamide
CID 126446549

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide (CID 167923751) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide is C#CCCC1(CCNC(=O)C2CCCN(C(=O)c3ccc(OC)nn3)C2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide?
The InChIKey is HWLLAAJNTRAGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-3-4-9-19(23-24-19)10-11-20-17(26)14-6-5-12-25(13-14)18(27)15-7-8-16(28-2)22-21-15/h1,7-8,14H,4-6,9-13H2,2H3,(H,20,26).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(6-methoxypyridazine-3-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 167923751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).