3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

C21H28N4O2 — CID 134072574

IUPAC3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCC2(CC(CN3CCCC3)CO2)C1
InChIInChI=1S/C21H28N4O2/c26-20(17-4-5-18-19(10-17)23-15-22-18)25-9-3-6-21(14-25)11-16(13-27-21)12-24-7-1-2-8-24/h4-5,10,15-16H,1-3,6-9,11-14H2,(H,22,23)
InChIKeyGRPUIEVNLQWRMT-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.67
Rot. Bonds3

About 3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 134072574) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID134072574
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCC2(CC(CN3CCCC3)CO2)C1
InChIInChI=1S/C21H28N4O2/c26-20(17-4-5-18-19(10-17)23-15-22-18)25-9-3-6-21(14-25)11-16(13-27-21)12-24-7-1-2-8-24/h4-5,10,15-16H,1-3,6-9,11-14H2,(H,22,23)
InChIKeyGRPUIEVNLQWRMT-UHFFFAOYSA-N
XLogP2.67
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone
CID 97494033
[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 131644624
[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 95339891
pyridin-2-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 134079023
[3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 131642214
3H-benzimidazol-5-yl-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 42197173
[(3R,5S)-3-ethyl-1-oxa-9-azaspiro[4.5]decan-9-yl]-(3-hydroxyphenyl)methanone
CID 97488632
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069
(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
(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
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone
CID 97419649

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 134072574) is 3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCCC2(CC(CN3CCCC3)CO2)C1.
What is the InChIKey of 3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is GRPUIEVNLQWRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c26-20(17-4-5-18-19(10-17)23-15-22-18)25-9-3-6-21(14-25)11-16(13-27-21)12-24-7-1-2-8-24/h4-5,10,15-16H,1-3,6-9,11-14H2,(H,22,23).
What are the key properties of 3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 134072574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).