4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one

C22H38N3O2+ — CID 163150651

IUPAC4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one
SMILESO=C1CC(CN2CCN(C3CCCC[NH2+]3)CC2)C2CC3CCCC3CC2O1
InChIInChI=1S/C22H37N3O2/c26-22-14-18(19-12-16-4-3-5-17(16)13-20(19)27-22)15-24-8-10-25(11-9-24)21-6-1-2-7-23-21/h16-21,23H,1-15H2/p+1
InChIKeyRGQBKJWIPAZCMQ-UHFFFAOYSA-O
MW376.57 g/mol
LogP1.44
Rot. Bonds3

About 4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one

4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one (PubChem CID 163150651) has the molecular formula C22H38N3O2+ and a molecular weight of 376.57 g/mol. Its IUPAC name is 4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one
PubChem CID163150651
Molecular FormulaC22H38N3O2+
Molecular Weight376.57 g/mol
Exact Mass376.30
IUPAC Name4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one
SMILESO=C1CC(CN2CCN(C3CCCC[NH2+]3)CC2)C2CC3CCCC3CC2O1
InChIInChI=1S/C22H37N3O2/c26-22-14-18(19-12-16-4-3-5-17(16)13-20(19)27-22)15-24-8-10-25(11-9-24)21-6-1-2-7-23-21/h16-21,23H,1-15H2/p+1
InChIKeyRGQBKJWIPAZCMQ-UHFFFAOYSA-O
XLogP1.44
TPSA49.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one (CID 163150651) is 4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one is O=C1CC(CN2CCN(C3CCCC[NH2+]3)CC2)C2CC3CCCC3CC2O1.
What is the InChIKey of 4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one?
The InChIKey is RGQBKJWIPAZCMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H37N3O2/c26-22-14-18(19-12-16-4-3-5-17(16)13-20(19)27-22)15-24-8-10-25(11-9-24)21-6-1-2-7-23-21/h16-21,23H,1-15H2/p+1.
What are the key properties of 4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one?
4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one has a molecular weight of 376.57 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-4,4a,5,5a,6,7,8,8a,9,9a-decahydro-3H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 163150651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).