(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

C24H41N3O3+2 — CID 11932451

IUPAC(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCOc1cc(C)c(C[NH+]2CC[NH+]([C@@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)CC2)cc1OC
InChIInChI=1S/C24H39N3O3/c1-17-14-22(29-5)23(30-6)15-21(17)16-25-10-12-26(13-11-25)20(4)24(28)27-18(2)8-7-9-19(27)3/h14-15,18-20H,7-13,16H2,1-6H3/p+2/t18-,19-,20-/m0/s1
InChIKeySVBWVTLHISGVOW-UFYCRDLUSA-P
MW419.61 g/mol
LogP0.47
Rot. Bonds6

About (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 11932451) has the molecular formula C24H41N3O3+2 and a molecular weight of 419.61 g/mol. Its IUPAC name is (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID11932451
Molecular FormulaC24H41N3O3+2
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCOc1cc(C)c(C[NH+]2CC[NH+]([C@@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)CC2)cc1OC
InChIInChI=1S/C24H39N3O3/c1-17-14-22(29-5)23(30-6)15-21(17)16-25-10-12-26(13-11-25)20(4)24(28)27-18(2)8-7-9-19(27)3/h14-15,18-20H,7-13,16H2,1-6H3/p+2/t18-,19-,20-/m0/s1
InChIKeySVBWVTLHISGVOW-UFYCRDLUSA-P
XLogP0.47
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8721262
(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 8719677
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propan-1-one
CID 8997420
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8829175
(2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8719814
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932447
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 9390489
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8829131
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8829335
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
CID 8587141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 11932451) is (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is COc1cc(C)c(C[NH+]2CC[NH+]([C@@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)CC2)cc1OC.
What is the InChIKey of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is SVBWVTLHISGVOW-UFYCRDLUSA-P. The full InChI is InChI=1S/C24H39N3O3/c1-17-14-22(29-5)23(30-6)15-21(17)16-25-10-12-26(13-11-25)20(4)24(28)27-18(2)8-7-9-19(27)3/h14-15,18-20H,7-13,16H2,1-6H3/p+2/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 419.61 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 11932451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).