1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide

C25H48N6O2+2 — CID 163174389

IUPAC1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide
SMILESCC1CCC(C[NH+]2CCCC2C2NC(C3CC[NH2+]C(N4CCC(C(N)=O)CC4)C3)NO2)CC1
InChIInChI=1S/C25H46N6O2/c1-17-4-6-18(7-5-17)16-31-12-2-3-21(31)25-28-24(29-33-25)20-8-11-27-22(15-20)30-13-9-19(10-14-30)23(26)32/h17-22,24-25,27-29H,2-16H2,1H3,(H2,26,32)/p+2
InChIKeyBCNDILDOYQOCKL-UHFFFAOYSA-P
MW464.70 g/mol
LogP-0.87
Rot. Bonds6

About 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide

1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide (PubChem CID 163174389) has the molecular formula C25H48N6O2+2 and a molecular weight of 464.70 g/mol. Its IUPAC name is 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide
PubChem CID163174389
Molecular FormulaC25H48N6O2+2
Molecular Weight464.70 g/mol
Exact Mass464.38
IUPAC Name1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide
SMILESCC1CCC(C[NH+]2CCCC2C2NC(C3CC[NH2+]C(N4CCC(C(N)=O)CC4)C3)NO2)CC1
InChIInChI=1S/C25H46N6O2/c1-17-4-6-18(7-5-17)16-31-12-2-3-21(31)25-28-24(29-33-25)20-8-11-27-22(15-20)30-13-9-19(10-14-30)23(26)32/h17-22,24-25,27-29H,2-16H2,1H3,(H2,26,32)/p+2
InChIKeyBCNDILDOYQOCKL-UHFFFAOYSA-P
XLogP-0.87
TPSA100.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.70
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide (CID 163174389) is 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide is CC1CCC(C[NH+]2CCCC2C2NC(C3CC[NH2+]C(N4CCC(C(N)=O)CC4)C3)NO2)CC1.
What is the InChIKey of 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
The InChIKey is BCNDILDOYQOCKL-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H46N6O2/c1-17-4-6-18(7-5-17)16-31-12-2-3-21(31)25-28-24(29-33-25)20-8-11-27-22(15-20)30-13-9-19(10-14-30)23(26)32/h17-22,24-25,27-29H,2-16H2,1H3,(H2,26,32)/p+2.
What are the key properties of 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide has a molecular weight of 464.70 g/mol, XLogP of -0.87, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[1-[(4-methylcyclohexyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 163174389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).