[(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone

C23H29N3O2 — CID 97494033

IUPAC[(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone
SMILESO=C(c1cnc2ccccc2c1)N1CCC[C@@]2(C[C@@H](CN3CCCC3)CO2)C1
InChIInChI=1S/C23H29N3O2/c27-22(20-12-19-6-1-2-7-21(19)24-14-20)26-11-5-8-23(17-26)13-18(16-28-23)15-25-9-3-4-10-25/h1-2,6-7,12,14,18H,3-5,8-11,13,15-17H2/t18-,23+/m0/s1
InChIKeyGGQBOCIOLNWDBB-FDDCHVKYSA-N
MW379.50 g/mol
LogP3.34
Rot. Bonds3

About [(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone

[(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone (PubChem CID 97494033) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is [(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone.

Molecular Properties

Compound Name[(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone
PubChem CID97494033
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name[(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone
SMILESO=C(c1cnc2ccccc2c1)N1CCC[C@@]2(C[C@@H](CN3CCCC3)CO2)C1
InChIInChI=1S/C23H29N3O2/c27-22(20-12-19-6-1-2-7-21(19)24-14-20)26-11-5-8-23(17-26)13-18(16-28-23)15-25-9-3-4-10-25/h1-2,6-7,12,14,18H,3-5,8-11,13,15-17H2/t18-,23+/m0/s1
InChIKeyGGQBOCIOLNWDBB-FDDCHVKYSA-N
XLogP3.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,5S)-3-ethyl-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone
CID 97395128
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-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 131644624
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-quinolin-3-ylmethanone
CID 56890746
[3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 131642214
(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
(3-propan-2-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-quinolin-6-ylmethanone
CID 134073962
[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone
CID 97419649
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone?
The IUPAC name of [(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone (CID 97494033) is [(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone.
What is the SMILES notation for [(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone?
The canonical SMILES for [(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone is O=C(c1cnc2ccccc2c1)N1CCC[C@@]2(C[C@@H](CN3CCCC3)CO2)C1.
What is the InChIKey of [(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone?
The InChIKey is GGQBOCIOLNWDBB-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-22(20-12-19-6-1-2-7-21(19)24-14-20)26-11-5-8-23(17-26)13-18(16-28-23)15-25-9-3-4-10-25/h1-2,6-7,12,14,18H,3-5,8-11,13,15-17H2/t18-,23+/m0/s1.
What are the key properties of [(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone?
[(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone has a molecular weight of 379.50 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone is sourced from PubChem (CID 97494033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).