1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium

C22H36N6O+2 — CID 7396682

IUPAC1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
SMILESCOc1ccc(Cn2nnnc2[C@@H](C(C)C)[NH+]2CC[NH+](C3CCCC3)CC2)cc1
InChIInChI=1S/C22H34N6O/c1-17(2)21(27-14-12-26(13-15-27)19-6-4-5-7-19)22-23-24-25-28(22)16-18-8-10-20(29-3)11-9-18/h8-11,17,19,21H,4-7,12-16H2,1-3H3/p+2/t21-/m1/s1
InChIKeyMBOWGOUNUCZJNP-OAQYLSRUSA-P
MW400.57 g/mol
LogP0.15
Rot. Bonds7

About 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium

1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium (PubChem CID 7396682) has the molecular formula C22H36N6O+2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
PubChem CID7396682
Molecular FormulaC22H36N6O+2
Molecular Weight400.57 g/mol
Exact Mass400.29
IUPAC Name1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
SMILESCOc1ccc(Cn2nnnc2[C@@H](C(C)C)[NH+]2CC[NH+](C3CCCC3)CC2)cc1
InChIInChI=1S/C22H34N6O/c1-17(2)21(27-14-12-26(13-15-27)19-6-4-5-7-19)22-23-24-25-28(22)16-18-8-10-20(29-3)11-9-18/h8-11,17,19,21H,4-7,12-16H2,1-3H3/p+2/t21-/m1/s1
InChIKeyMBOWGOUNUCZJNP-OAQYLSRUSA-P
XLogP0.15
TPSA61.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389259
1-cyclopentyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7383880
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidin-1-ium
CID 6985779
1-cyclohexyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
CID 1446772
1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986114
1-[(R)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986113
4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium
CID 7140417
(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium
CID 7140684
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788
1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide
CID 7396697
1-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389362
1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7391665

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium?
The IUPAC name of 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium (CID 7396682) is 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium.
What is the SMILES notation for 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium?
The canonical SMILES for 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium is COc1ccc(Cn2nnnc2[C@@H](C(C)C)[NH+]2CC[NH+](C3CCCC3)CC2)cc1.
What is the InChIKey of 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium?
The InChIKey is MBOWGOUNUCZJNP-OAQYLSRUSA-P. The full InChI is InChI=1S/C22H34N6O/c1-17(2)21(27-14-12-26(13-15-27)19-6-4-5-7-19)22-23-24-25-28(22)16-18-8-10-20(29-3)11-9-18/h8-11,17,19,21H,4-7,12-16H2,1-3H3/p+2/t21-/m1/s1.
What are the key properties of 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium?
1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium has a molecular weight of 400.57 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium is sourced from PubChem (CID 7396682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).