pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone

C20H31N2O4+ — CID 7026485

IUPACpyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESCOc1cc(C[NH+]2CCC[C@H](C(=O)N3CCCC3)C2)cc(OC)c1OC
InChIInChI=1S/C20H30N2O4/c1-24-17-11-15(12-18(25-2)19(17)26-3)13-21-8-6-7-16(14-21)20(23)22-9-4-5-10-22/h11-12,16H,4-10,13-14H2,1-3H3/p+1/t16-/m0/s1
InChIKeyHQLNLOBMQOWZIR-INIZCTEOSA-O
MW363.48 g/mol
LogP1.13
Rot. Bonds6

About pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone

pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone (PubChem CID 7026485) has the molecular formula C20H31N2O4+ and a molecular weight of 363.48 g/mol. Its IUPAC name is pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
PubChem CID7026485
Molecular FormulaC20H31N2O4+
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Namepyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESCOc1cc(C[NH+]2CCC[C@H](C(=O)N3CCCC3)C2)cc(OC)c1OC
InChIInChI=1S/C20H30N2O4/c1-24-17-11-15(12-18(25-2)19(17)26-3)13-21-8-6-7-16(14-21)20(23)22-9-4-5-10-22/h11-12,16H,4-10,13-14H2,1-3H3/p+1/t16-/m0/s1
InChIKeyHQLNLOBMQOWZIR-INIZCTEOSA-O
XLogP1.13
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6981341
piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 1389078
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 4921693
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide
CID 7439106
2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 44661843
oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 2903448
azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
CID 7114273
2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 44662275

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone (CID 7026485) is pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone is COc1cc(C[NH+]2CCC[C@H](C(=O)N3CCCC3)C2)cc(OC)c1OC.
What is the InChIKey of pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The InChIKey is HQLNLOBMQOWZIR-INIZCTEOSA-O. The full InChI is InChI=1S/C20H30N2O4/c1-24-17-11-15(12-18(25-2)19(17)26-3)13-21-8-6-7-16(14-21)20(23)22-9-4-5-10-22/h11-12,16H,4-10,13-14H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone?
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone has a molecular weight of 363.48 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 7026485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).