6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

C19H33N3O3 — CID 162807894

IUPAC6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESO=C1CC(CN2CCN(C3CCCCN3)CC2)C2CC(O)CCC2O1
InChIInChI=1S/C19H33N3O3/c23-15-4-5-17-16(12-15)14(11-19(24)25-17)13-21-7-9-22(10-8-21)18-3-1-2-6-20-18/h14-18,20,23H,1-13H2
InChIKeyKVJIGTDZGVBHRX-UHFFFAOYSA-N
MW351.49 g/mol
LogP0.80
Rot. Bonds3

About 6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (PubChem CID 162807894) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.

Molecular Properties

Compound Name6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
PubChem CID162807894
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESO=C1CC(CN2CCN(C3CCCCN3)CC2)C2CC(O)CCC2O1
InChIInChI=1S/C19H33N3O3/c23-15-4-5-17-16(12-15)14(11-19(24)25-17)13-21-7-9-22(10-8-21)18-3-1-2-6-20-18/h14-18,20,23H,1-13H2
InChIKeyKVJIGTDZGVBHRX-UHFFFAOYSA-N
XLogP0.80
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The IUPAC name of 6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (CID 162807894) is 6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.
What is the SMILES notation for 6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The canonical SMILES for 6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is O=C1CC(CN2CCN(C3CCCCN3)CC2)C2CC(O)CCC2O1.
What is the InChIKey of 6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The InChIKey is KVJIGTDZGVBHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c23-15-4-5-17-16(12-15)14(11-19(24)25-17)13-21-7-9-22(10-8-21)18-3-1-2-6-20-18/h14-18,20,23H,1-13H2.
What are the key properties of 6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one has a molecular weight of 351.49 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is sourced from PubChem (CID 162807894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).