4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine

C21H42N6O2+2 — CID 162965848

IUPAC4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine
SMILESC[NH+]1CCC(N2CCC[C@H]2C2NC(C3CC[NH2+]C(N4CCOCC4)C3)NO2)CC1
InChIInChI=1S/C21H40N6O2/c1-25-9-5-17(6-10-25)27-8-2-3-18(27)21-23-20(24-29-21)16-4-7-22-19(15-16)26-11-13-28-14-12-26/h16-24H,2-15H2,1H3/p+2/t16?,18-,19?,20?,21?/m0/s1
InChIKeyQWRFOFMGGXYHAT-KHCAVCRUSA-P
MW410.61 g/mol
LogP-2.46
Rot. Bonds4

About 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine

4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine (PubChem CID 162965848) has the molecular formula C21H42N6O2+2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine
PubChem CID162965848
Molecular FormulaC21H42N6O2+2
Molecular Weight410.61 g/mol
Exact Mass410.34
IUPAC Name4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine
SMILESC[NH+]1CCC(N2CCC[C@H]2C2NC(C3CC[NH2+]C(N4CCOCC4)C3)NO2)CC1
InChIInChI=1S/C21H40N6O2/c1-25-9-5-17(6-10-25)27-8-2-3-18(27)21-23-20(24-29-21)16-4-7-22-19(15-16)26-11-13-28-14-12-26/h16-24H,2-15H2,1H3/p+2/t16?,18-,19?,20?,21?/m0/s1
InChIKeyQWRFOFMGGXYHAT-KHCAVCRUSA-P
XLogP-2.46
TPSA70.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine?
The IUPAC name of 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine (CID 162965848) is 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine.
What is the SMILES notation for 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine?
The canonical SMILES for 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine is C[NH+]1CCC(N2CCC[C@H]2C2NC(C3CC[NH2+]C(N4CCOCC4)C3)NO2)CC1.
What is the InChIKey of 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine?
The InChIKey is QWRFOFMGGXYHAT-KHCAVCRUSA-P. The full InChI is InChI=1S/C21H40N6O2/c1-25-9-5-17(6-10-25)27-8-2-3-18(27)21-23-20(24-29-21)16-4-7-22-19(15-16)26-11-13-28-14-12-26/h16-24H,2-15H2,1H3/p+2/t16?,18-,19?,20?,21?/m0/s1.
What are the key properties of 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine?
4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine has a molecular weight of 410.61 g/mol, XLogP of -2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(2S)-1-(1-methylpiperidin-1-ium-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]morpholine is sourced from PubChem (CID 162965848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).