1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium

C22H36N6O3+2 — CID 7391665

IUPAC1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
SMILESCOCCn1nnnc1[C@H](c1ccc(OC)cc1OC)[NH+]1CC[NH+](C2CCCC2)CC1
InChIInChI=1S/C22H34N6O3/c1-29-15-14-28-22(23-24-25-28)21(19-9-8-18(30-2)16-20(19)31-3)27-12-10-26(11-13-27)17-6-4-5-7-17/h8-9,16-17,21H,4-7,10-15H2,1-3H3/p+2/t21-/m0/s1
InChIKeyXEESOSPONBJQFR-NRFANRHFSA-P
MW432.57 g/mol
LogP-0.85
Rot. Bonds9

About 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium

1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium (PubChem CID 7391665) has the molecular formula C22H36N6O3+2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
PubChem CID7391665
Molecular FormulaC22H36N6O3+2
Molecular Weight432.57 g/mol
Exact Mass432.28
IUPAC Name1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
SMILESCOCCn1nnnc1[C@H](c1ccc(OC)cc1OC)[NH+]1CC[NH+](C2CCCC2)CC1
InChIInChI=1S/C22H34N6O3/c1-29-15-14-28-22(23-24-25-28)21(19-9-8-18(30-2)16-20(19)31-3)27-12-10-26(11-13-27)17-6-4-5-7-17/h8-9,16-17,21H,4-7,10-15H2,1-3H3/p+2/t21-/m0/s1
InChIKeyXEESOSPONBJQFR-NRFANRHFSA-P
XLogP-0.85
TPSA80.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7391651
1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1,4-diium
CID 7391551
1-cyclopentyl-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine-1,4-diium
CID 7391463
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7391655
1-cyclopentyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7383880
1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986067
6-methoxy-3-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-quinolin-2-one
CID 7272999
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388353
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383115
1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7396682
1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7388386
6-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ium-4-ylmethyl]-1H-quinolin-2-one
CID 7273003

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium?
The IUPAC name of 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium (CID 7391665) is 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium?
The canonical SMILES for 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium is COCCn1nnnc1[C@H](c1ccc(OC)cc1OC)[NH+]1CC[NH+](C2CCCC2)CC1.
What is the InChIKey of 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium?
The InChIKey is XEESOSPONBJQFR-NRFANRHFSA-P. The full InChI is InChI=1S/C22H34N6O3/c1-29-15-14-28-22(23-24-25-28)21(19-9-8-18(30-2)16-20(19)31-3)27-12-10-26(11-13-27)17-6-4-5-7-17/h8-9,16-17,21H,4-7,10-15H2,1-3H3/p+2/t21-/m0/s1.
What are the key properties of 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium?
1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium has a molecular weight of 432.57 g/mol, XLogP of -0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium is sourced from PubChem (CID 7391665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).