N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine

C18H28N4O — CID 128884987

IUPACN-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESCOC1C[C@H]2CC(NC3CCCN(c4cccnn4)C3)C[C@H]2C1
InChIInChI=1S/C18H28N4O/c1-23-17-10-13-8-16(9-14(13)11-17)20-15-4-3-7-22(12-15)18-5-2-6-19-21-18/h2,5-6,13-17,20H,3-4,7-12H2,1H3/t13-,14+,15?,16?,17?
InChIKeyLZCLWMJPFZRMHK-JJXSXHAKSA-N
MW316.45 g/mol
LogP2.24
Rot. Bonds4

About N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine

N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine (PubChem CID 128884987) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine
PubChem CID128884987
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESCOC1C[C@H]2CC(NC3CCCN(c4cccnn4)C3)C[C@H]2C1
InChIInChI=1S/C18H28N4O/c1-23-17-10-13-8-16(9-14(13)11-17)20-15-4-3-7-22(12-15)18-5-2-6-19-21-18/h2,5-6,13-17,20H,3-4,7-12H2,1H3/t13-,14+,15?,16?,17?
InChIKeyLZCLWMJPFZRMHK-JJXSXHAKSA-N
XLogP2.24
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine?
The IUPAC name of N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine (CID 128884987) is N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine.
What is the SMILES notation for N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine?
The canonical SMILES for N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine is COC1C[C@H]2CC(NC3CCCN(c4cccnn4)C3)C[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine?
The InChIKey is LZCLWMJPFZRMHK-JJXSXHAKSA-N. The full InChI is InChI=1S/C18H28N4O/c1-23-17-10-13-8-16(9-14(13)11-17)20-15-4-3-7-22(12-15)18-5-2-6-19-21-18/h2,5-6,13-17,20H,3-4,7-12H2,1H3/t13-,14+,15?,16?,17?.
What are the key properties of N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine?
N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine has a molecular weight of 316.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyridazin-3-ylpiperidin-3-amine is sourced from PubChem (CID 128884987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).