[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone

C24H31N3O2 — CID 131644624

IUPAC[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCCC2(CC(CN3CCCC3)CO2)C1
InChIInChI=1S/C24H31N3O2/c28-23(21-6-8-22(9-7-21)26-13-3-4-14-26)27-15-5-10-24(19-27)16-20(18-29-24)17-25-11-1-2-12-25/h3-4,6-9,13-14,20H,1-2,5,10-12,15-19H2
InChIKeyGFIPCKSLOXAKQB-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.58
Rot. Bonds4

About [3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone

[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 131644624) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is [3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone
PubChem CID131644624
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCCC2(CC(CN3CCCC3)CO2)C1
InChIInChI=1S/C24H31N3O2/c28-23(21-6-8-22(9-7-21)26-13-3-4-14-26)27-15-5-10-24(19-27)16-20(18-29-24)17-25-11-1-2-12-25/h3-4,6-9,13-14,20H,1-2,5,10-12,15-19H2
InChIKeyGFIPCKSLOXAKQB-UHFFFAOYSA-N
XLogP3.58
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 131642214
(3-ethyl-1-oxa-9-azaspiro[4.5]decan-9-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 134074955
[(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone
CID 97494033
3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 134072574
pyridin-2-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 134079023
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3R,5S)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97494034
pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
(4-hydroxyphenyl)-[(3R,5R)-3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97395183
(3-methyl-1,2-oxazol-4-yl)-[3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 134072585
[(3R,5S)-3-ethyl-1-oxa-9-azaspiro[4.5]decan-9-yl]-(3-hydroxyphenyl)methanone
CID 97488632
[(3R,5S)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97397213
[(3S,5S)-3-ethyl-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone
CID 97395128

Frequently Asked Questions

What is the IUPAC name of [3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone (CID 131644624) is [3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone is O=C(c1ccc(-n2cccc2)cc1)N1CCCC2(CC(CN3CCCC3)CO2)C1.
What is the InChIKey of [3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone?
The InChIKey is GFIPCKSLOXAKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c28-23(21-6-8-22(9-7-21)26-13-3-4-14-26)27-15-5-10-24(19-27)16-20(18-29-24)17-25-11-1-2-12-25/h3-4,6-9,13-14,20H,1-2,5,10-12,15-19H2.
What are the key properties of [3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone?
[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 393.53 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 131644624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).