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

C21H29N3O4 — CID 133142868

IUPACN-[[(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
SMILESO=C(NC[C@@H]1CC[C@@]2(COCCN(C[C@@H]3C[C@H]4C=C[C@@H]3C4)C2)O1)c1ccno1
InChIInChI=1S/C21H29N3O4/c25-20(19-4-6-23-28-19)22-11-18-3-5-21(27-18)13-24(7-8-26-14-21)12-17-10-15-1-2-16(17)9-15/h1-2,4,6,15-18H,3,5,7-14H2,(H,22,25)/t15-,16+,17-,18-,21+/m0/s1
InChIKeyUPEWWGKTJJYVOF-VPMQLGLMSA-N
MW387.48 g/mol
LogP1.87
Rot. Bonds5

About 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

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 (PubChem CID 133142868) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID133142868
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-[[(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
SMILESO=C(NC[C@@H]1CC[C@@]2(COCCN(C[C@@H]3C[C@H]4C=C[C@@H]3C4)C2)O1)c1ccno1
InChIInChI=1S/C21H29N3O4/c25-20(19-4-6-23-28-19)22-11-18-3-5-21(27-18)13-24(7-8-26-14-21)12-17-10-15-1-2-16(17)9-15/h1-2,4,6,15-18H,3,5,7-14H2,(H,22,25)/t15-,16+,17-,18-,21+/m0/s1
InChIKeyUPEWWGKTJJYVOF-VPMQLGLMSA-N
XLogP1.87
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide
CID 131669555
N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
CID 133137327
N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide
CID 124780271
(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
N-[[(2S,5S)-7-(2-methoxyethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrazine-2-carboxamide
CID 124798184
7-[(4-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131648191
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171705449
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155838090
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645999
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131654935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC[C@@H]1CC[C@@]2(COCCN(C[C@@H]3C[C@H]4C=C[C@@H]3C4)C2)O1)c1ccno1.
What is the InChIKey of 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?
The InChIKey is UPEWWGKTJJYVOF-VPMQLGLMSA-N. The full InChI is InChI=1S/C21H29N3O4/c25-20(19-4-6-23-28-19)22-11-18-3-5-21(27-18)13-24(7-8-26-14-21)12-17-10-15-1-2-16(17)9-15/h1-2,4,6,15-18H,3,5,7-14H2,(H,22,25)/t15-,16+,17-,18-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 387.48 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133142868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).