1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone

C24H32N3O2+ — CID 9246951

IUPAC1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(C(=O)c3ccc4ccccc4c3)CC2)C1
InChIInChI=1S/C24H31N3O2/c1-18-13-19(2)16-27(15-18)23(28)17-25-9-11-26(12-10-25)24(29)22-8-7-20-5-3-4-6-21(20)14-22/h3-8,14,18-19H,9-13,15-17H2,1-2H3/p+1/t18-,19-/m1/s1
InChIKeyMLWFYHJVAZQOIM-RTBURBONSA-O
MW394.54 g/mol
LogP1.68
Rot. Bonds3

About 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone (PubChem CID 9246951) has the molecular formula C24H32N3O2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone
PubChem CID9246951
Molecular FormulaC24H32N3O2+
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(C(=O)c3ccc4ccccc4c3)CC2)C1
InChIInChI=1S/C24H31N3O2/c1-18-13-19(2)16-27(15-18)23(28)17-25-9-11-26(12-10-25)24(29)22-8-7-20-5-3-4-6-21(20)14-22/h3-8,14,18-19H,9-13,15-17H2,1-2H3/p+1/t18-,19-/m1/s1
InChIKeyMLWFYHJVAZQOIM-RTBURBONSA-O
XLogP1.68
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9246953
N-(3-methoxypropyl)-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8945117
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9246963
4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 9240451
[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 22628206
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 121053925
(3-chloro-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102961716
N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide
CID 9240625
1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone
CID 9209259
[4-(fluoromethyl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 155977046
(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102962324
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone (CID 9246951) is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone is C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(C(=O)c3ccc4ccccc4c3)CC2)C1.
What is the InChIKey of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone?
The InChIKey is MLWFYHJVAZQOIM-RTBURBONSA-O. The full InChI is InChI=1S/C24H31N3O2/c1-18-13-19(2)16-27(15-18)23(28)17-25-9-11-26(12-10-25)24(29)22-8-7-20-5-3-4-6-21(20)14-22/h3-8,14,18-19H,9-13,15-17H2,1-2H3/p+1/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone?
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone has a molecular weight of 394.54 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 9246951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).