[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride

C14H23Cl2N5O2 — CID 120799693

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCN(c3cccnn3)CC2)O1
InChIInChI=1S/C14H21N5O2.2ClH/c15-10-11-3-4-12(21-11)14(20)19-8-6-18(7-9-19)13-2-1-5-16-17-13;;/h1-2,5,11-12H,3-4,6-10,15H2;2*1H/t11-,12+;;/m1../s1
InChIKeyYMMWJIFLNCCWRR-QBKBNCOFSA-N
MW364.28 g/mol
LogP0.48
Rot. Bonds3

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 120799693) has the molecular formula C14H23Cl2N5O2 and a molecular weight of 364.28 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID120799693
Molecular FormulaC14H23Cl2N5O2
Molecular Weight364.28 g/mol
Exact Mass363.12
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCN(c3cccnn3)CC2)O1
InChIInChI=1S/C14H21N5O2.2ClH/c15-10-11-3-4-12(21-11)14(20)19-8-6-18(7-9-19)13-2-1-5-16-17-13;;/h1-2,5,11-12H,3-4,6-10,15H2;2*1H/t11-,12+;;/m1../s1
InChIKeyYMMWJIFLNCCWRR-QBKBNCOFSA-N
XLogP0.48
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 120798416
(2S,5R)-5-(aminomethyl)-N-methyl-N-(1-pyridazin-3-ylpiperidin-3-yl)oxolane-2-carboxamide
CID 120800140
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120796726
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788310
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 120801116
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 120800151
5-(aminomethyl)-N-pyridazin-3-yloxolane-2-carboxamide
CID 116786747
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788098
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120789025
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 120790270
[(2R,3R)-2-ethyloxan-3-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 129479295
4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-benzyl-N-methylpiperazine-1-carboxamide;hydrochloride
CID 120788633

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride (CID 120799693) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCN(c3cccnn3)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is YMMWJIFLNCCWRR-QBKBNCOFSA-N. The full InChI is InChI=1S/C14H21N5O2.2ClH/c15-10-11-3-4-12(21-11)14(20)19-8-6-18(7-9-19)13-2-1-5-16-17-13;;/h1-2,5,11-12H,3-4,6-10,15H2;2*1H/t11-,12+;;/m1../s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 364.28 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 120799693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).