N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide

C21H32N4O3 — CID 133137327

IUPACN-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC[C@]2(COCCN(CC3CNNC3c3ccccc3)C2)O1
InChIInChI=1S/C21H32N4O3/c1-16(26)22-12-19-7-8-21(28-19)14-25(9-10-27-15-21)13-18-11-23-24-20(18)17-5-3-2-4-6-17/h2-6,18-20,23-24H,7-15H2,1H3,(H,22,26)/t18?,19-,20?,21-/m0/s1
InChIKeyHJZNVULMZRGCFC-MAHYXTOZSA-N
MW388.51 g/mol
LogP0.84
Rot. Bonds5

About N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide

N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide (PubChem CID 133137327) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
PubChem CID133137327
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC[C@]2(COCCN(CC3CNNC3c3ccccc3)C2)O1
InChIInChI=1S/C21H32N4O3/c1-16(26)22-12-19-7-8-21(28-19)14-25(9-10-27-15-21)13-18-11-23-24-20(18)17-5-3-2-4-6-17/h2-6,18-20,23-24H,7-15H2,1H3,(H,22,26)/t18?,19-,20?,21-/m0/s1
InChIKeyHJZNVULMZRGCFC-MAHYXTOZSA-N
XLogP0.84
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
CID 124895157
N-[[(2S,5R)-7-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 133142868
4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide
CID 131669555
N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155832241
N-[[(2S,5S)-7-(2-methoxyethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrazine-2-carboxamide
CID 124798184
6-[(3-phenylpyrazolidin-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 75099062
1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
CID 124797962
N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide
CID 124780271
N-[[(2S)-8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 42341477
N-[[(2S,5R)-7-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 133135819
7-benzyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155826406
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171705449

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide (CID 133137327) is N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1CC[C@]2(COCCN(CC3CNNC3c3ccccc3)C2)O1.
What is the InChIKey of N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide?
The InChIKey is HJZNVULMZRGCFC-MAHYXTOZSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-16(26)22-12-19-7-8-21(28-19)14-25(9-10-27-15-21)13-18-11-23-24-20(18)17-5-3-2-4-6-17/h2-6,18-20,23-24H,7-15H2,1H3,(H,22,26)/t18?,19-,20?,21-/m0/s1.
What are the key properties of N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide?
N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide has a molecular weight of 388.51 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide is sourced from PubChem (CID 133137327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).