cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C21H28N2O3 — CID 97476184

IUPACcyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(C1CC=CC1)N1CCC2(CCOC[C@H]2COc2cccnc2)CC1
InChIInChI=1S/C21H28N2O3/c24-20(17-4-1-2-5-17)23-11-7-21(8-12-23)9-13-25-15-18(21)16-26-19-6-3-10-22-14-19/h1-3,6,10,14,17-18H,4-5,7-9,11-13,15-16H2/t18-/m0/s1
InChIKeyBMRDQRWTZKDBPB-SFHVURJKSA-N
MW356.47 g/mol
LogP3.07
Rot. Bonds4

About cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 97476184) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Namecyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID97476184
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namecyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(C1CC=CC1)N1CCC2(CCOC[C@H]2COc2cccnc2)CC1
InChIInChI=1S/C21H28N2O3/c24-20(17-4-1-2-5-17)23-11-7-21(8-12-23)9-13-25-15-18(21)16-26-19-6-3-10-22-14-19/h1-3,6,10,14,17-18H,4-5,7-9,11-13,15-16H2/t18-/m0/s1
InChIKeyBMRDQRWTZKDBPB-SFHVURJKSA-N
XLogP3.07
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopent-3-en-1-yl-[5-(pyridin-2-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131661809
2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131647418
2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836455
(5R)-9-methylsulfonyl-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97475976
(5S)-9-(cyclopropylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97485813
9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 131662657
(3-hydroxycyclobutyl)-[5-(pyrazin-2-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131680558
1-[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
CID 97418516
cyclopent-3-en-1-yl-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97463557
cyclopent-3-en-1-yl-[(4S)-4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124787571
(3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155828081
[(5R)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 97418517

Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 97476184) is cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is O=C(C1CC=CC1)N1CCC2(CCOC[C@H]2COc2cccnc2)CC1.
What is the InChIKey of cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is BMRDQRWTZKDBPB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-20(17-4-1-2-5-17)23-11-7-21(8-12-23)9-13-25-15-18(21)16-26-19-6-3-10-22-14-19/h1-3,6,10,14,17-18H,4-5,7-9,11-13,15-16H2/t18-/m0/s1.
What are the key properties of cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 356.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 97476184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).