1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

C22H30N5O3+ — CID 8595261

IUPAC1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)C[NH+]2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C22H29N5O3/c1-29-17-6-7-20(30-2)18(15-17)19-5-3-10-27(19)21(28)16-25-11-13-26(14-12-25)22-23-8-4-9-24-22/h4,6-9,15,19H,3,5,10-14,16H2,1-2H3/p+1/t19-/m1/s1
InChIKeyXNKKILDGYYCEJK-LJQANCHMSA-O
MW412.51 g/mol
LogP0.56
Rot. Bonds6

About 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (PubChem CID 8595261) has the molecular formula C22H30N5O3+ and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
PubChem CID8595261
Molecular FormulaC22H30N5O3+
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)C[NH+]2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C22H29N5O3/c1-29-17-6-7-20(30-2)18(15-17)19-5-3-10-27(19)21(28)16-25-11-13-26(14-12-25)22-23-8-4-9-24-22/h4,6-9,15,19H,3,5,10-14,16H2,1-2H3/p+1/t19-/m1/s1
InChIKeyXNKKILDGYYCEJK-LJQANCHMSA-O
XLogP0.56
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 42961032
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
CID 8754096
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013679
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9333293
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46969857

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (CID 8595261) is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is COc1ccc(OC)c([C@H]2CCCN2C(=O)C[NH+]2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The InChIKey is XNKKILDGYYCEJK-LJQANCHMSA-O. The full InChI is InChI=1S/C22H29N5O3/c1-29-17-6-7-20(30-2)18(15-17)19-5-3-10-27(19)21(28)16-25-11-13-26(14-12-25)22-23-8-4-9-24-22/h4,6-9,15,19H,3,5,10-14,16H2,1-2H3/p+1/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 412.51 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8595261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).