(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

C23H39N3O2+2 — CID 8997420

IUPAC(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
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+]([C@@H](C)C(=O)N2C[C@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C23H37N3O2/c1-17-6-7-22(28-5)21(13-17)16-24-8-10-25(11-9-24)20(4)23(27)26-14-18(2)12-19(3)15-26/h6-7,13,18-20H,8-12,14-16H2,1-5H3/p+2/t18-,19+,20-/m0/s1
InChIKeyRCDKMLLAASRPJJ-ZCNNSNEGSA-P
MW389.58 g/mol
LogP0.18
Rot. Bonds5

About (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

(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 (PubChem CID 8997420) has the molecular formula C23H39N3O2+2 and a molecular weight of 389.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8997420
Molecular FormulaC23H39N3O2+2
Molecular Weight389.58 g/mol
Exact Mass389.30
IUPAC Name(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
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+]([C@@H](C)C(=O)N2C[C@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C23H37N3O2/c1-17-6-7-22(28-5)21(13-17)16-24-8-10-25(11-9-24)20(4)23(27)26-14-18(2)12-19(3)15-26/h6-7,13,18-20H,8-12,14-16H2,1-5H3/p+2/t18-,19+,20-/m0/s1
InChIKeyRCDKMLLAASRPJJ-ZCNNSNEGSA-P
XLogP0.18
TPSA38.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824
(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
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 8997725
(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
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8997635
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
(3aS,7aS)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9320305
(3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9320320
3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320266
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8997911

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C)cc1C[NH+]1CC[NH+]([C@@H](C)C(=O)N2C[C@H](C)C[C@H](C)C2)CC1.
What is the InChIKey of (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?
The InChIKey is RCDKMLLAASRPJJ-ZCNNSNEGSA-P. The full InChI is InChI=1S/C23H37N3O2/c1-17-6-7-22(28-5)21(13-17)16-24-8-10-25(11-9-24)20(4)23(27)26-14-18(2)12-19(3)15-26/h6-7,13,18-20H,8-12,14-16H2,1-5H3/p+2/t18-,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.58 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8997420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).