1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide

C25H44N6O4 — CID 162812229

IUPAC1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CC(C3NOC([C@@H]4CCCN4CC4CCC5OCOC5C4)N3)CCN2)CC1
InChIInChI=1S/C25H44N6O4/c26-23(32)17-6-10-30(11-7-17)22-13-18(5-8-27-22)24-28-25(35-29-24)19-2-1-9-31(19)14-16-3-4-20-21(12-16)34-15-33-20/h16-22,24-25,27-29H,1-15H2,(H2,26,32)/t16?,18?,19-,20?,21?,22?,24?,25?/m0/s1
InChIKeyVNSKEFLVZLORMD-IZEGAKLWSA-N
MW492.67 g/mol
LogP0.29
Rot. Bonds6

About 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide

1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide (PubChem CID 162812229) has the molecular formula C25H44N6O4 and a molecular weight of 492.67 g/mol. Its IUPAC name is 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide
PubChem CID162812229
Molecular FormulaC25H44N6O4
Molecular Weight492.67 g/mol
Exact Mass492.34
IUPAC Name1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CC(C3NOC([C@@H]4CCCN4CC4CCC5OCOC5C4)N3)CCN2)CC1
InChIInChI=1S/C25H44N6O4/c26-23(32)17-6-10-30(11-7-17)22-13-18(5-8-27-22)24-28-25(35-29-24)19-2-1-9-31(19)14-16-3-4-20-21(12-16)34-15-33-20/h16-22,24-25,27-29H,1-15H2,(H2,26,32)/t16?,18?,19-,20?,21?,22?,24?,25?/m0/s1
InChIKeyVNSKEFLVZLORMD-IZEGAKLWSA-N
XLogP0.29
TPSA113.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[4-[5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide
CID 162965112
5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-3-(2-pyrrolidin-1-ylpiperidin-4-yl)-1,2,4-oxadiazolidine
CID 163139063
4-[4-[5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine
CID 163157810
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
4-[4-[5-[(2S)-1-[(2-fluorocyclohexyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine
CID 163175323
4-[4-[5-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine
CID 163174339
4-[5-[5-[(2S)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine
CID 163128663
4-[5-[5-[(2S)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]morpholine
CID 163164393
N,N-dimethyl-5-[5-[(2R)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-amine
CID 162808676
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
1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide
CID 163122408
4-[(2-methylpiperidin-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 106741006

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide (CID 162812229) is 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2CC(C3NOC([C@@H]4CCCN4CC4CCC5OCOC5C4)N3)CCN2)CC1.
What is the InChIKey of 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide?
The InChIKey is VNSKEFLVZLORMD-IZEGAKLWSA-N. The full InChI is InChI=1S/C25H44N6O4/c26-23(32)17-6-10-30(11-7-17)22-13-18(5-8-27-22)24-28-25(35-29-24)19-2-1-9-31(19)14-16-3-4-20-21(12-16)34-15-33-20/h16-22,24-25,27-29H,1-15H2,(H2,26,32)/t16?,18?,19-,20?,21?,22?,24?,25?/m0/s1.
What are the key properties of 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide?
1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide has a molecular weight of 492.67 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2S)-1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 162812229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).