1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one

C21H27N3O3 — CID 131697114

IUPAC1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one
SMILESO=C(CCc1ccc[nH]1)N1CCC2(CC1)CC(OCc1cccnc1)CO2
InChIInChI=1S/C21H27N3O3/c25-20(6-5-18-4-2-10-23-18)24-11-7-21(8-12-24)13-19(16-27-21)26-15-17-3-1-9-22-14-17/h1-4,9-10,14,19,23H,5-8,11-13,15-16H2
InChIKeyZAPDVHGIPCQUHM-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.71
Rot. Bonds6

About 1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one

1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one (PubChem CID 131697114) has the molecular formula C21H27N3O3 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one
PubChem CID131697114
Molecular FormulaC21H27N3O3
Molecular Weight369.46 g/mol
Exact Mass369.21
IUPAC Name1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one
SMILESO=C(CCc1ccc[nH]1)N1CCC2(CC1)CC(OCc1cccnc1)CO2
InChIInChI=1S/C21H27N3O3/c25-20(6-5-18-4-2-10-23-18)24-11-7-21(8-12-24)13-19(16-27-21)26-15-17-3-1-9-22-14-17/h1-4,9-10,14,19,23H,5-8,11-13,15-16H2
InChIKeyZAPDVHGIPCQUHM-UHFFFAOYSA-N
XLogP2.71
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131689474
pyridin-3-yl-[(3S)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418982
phenyl-[(3R)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418986
(1-methylpyrazol-4-yl)-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131659490
(2-methylpyrazol-3-yl)-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131662155
8-(2-phenylethyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131643166
cyclopropyl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419741
(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155863457
(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-(1H-pyrrol-2-yl)methanone
CID 118741128
(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97420002
1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 155876509
(3S)-3-(pyridin-3-ylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97394954

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one (CID 131697114) is 1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one is O=C(CCc1ccc[nH]1)N1CCC2(CC1)CC(OCc1cccnc1)CO2.
What is the InChIKey of 1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
The InChIKey is ZAPDVHGIPCQUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-20(6-5-18-4-2-10-23-18)24-11-7-21(8-12-24)13-19(16-27-21)26-15-17-3-1-9-22-14-17/h1-4,9-10,14,19,23H,5-8,11-13,15-16H2.
What are the key properties of 1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one has a molecular weight of 369.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 131697114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).