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

C22H41N6O3+ — CID 163133682

IUPAC1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CC(C3NOC(C4CCCN4CC4CCCO4)N3)CC[NH2+]2)CC1
InChIInChI=1S/C22H40N6O3/c23-20(29)15-6-10-27(11-7-15)19-13-16(5-8-24-19)21-25-22(31-26-21)18-4-1-9-28(18)14-17-3-2-12-30-17/h15-19,21-22,24-26H,1-14H2,(H2,23,29)/p+1
InChIKeyLDOJYHANXCLOIV-UHFFFAOYSA-O
MW437.61 g/mol
LogP-1.10
Rot. Bonds6

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

1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide (PubChem CID 163133682) has the molecular formula C22H41N6O3+ and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide
PubChem CID163133682
Molecular FormulaC22H41N6O3+
Molecular Weight437.61 g/mol
Exact Mass437.32
IUPAC Name1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CC(C3NOC(C4CCCN4CC4CCCO4)N3)CC[NH2+]2)CC1
InChIInChI=1S/C22H40N6O3/c23-20(29)15-6-10-27(11-7-15)19-13-16(5-8-24-19)21-25-22(31-26-21)18-4-1-9-28(18)14-17-3-2-12-30-17/h15-19,21-22,24-26H,1-14H2,(H2,23,29)/p+1
InChIKeyLDOJYHANXCLOIV-UHFFFAOYSA-O
XLogP-1.10
TPSA108.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide (CID 163133682) is 1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-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-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2CC(C3NOC(C4CCCN4CC4CCCO4)N3)CC[NH2+]2)CC1.
What is the InChIKey of 1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
The InChIKey is LDOJYHANXCLOIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H40N6O3/c23-20(29)15-6-10-27(11-7-15)19-13-16(5-8-24-19)21-25-22(31-26-21)18-4-1-9-28(18)14-17-3-2-12-30-17/h15-19,21-22,24-26H,1-14H2,(H2,23,29)/p+1.
What are the key properties of 1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide has a molecular weight of 437.61 g/mol, XLogP of -1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 163133682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).