4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole

C21H29N5O — CID 167191436

IUPAC4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole
SMILESCC1=C(c2c[nH]c3nccc(N4CCCC5(CCCCN5)C4)c23)C(C)NO1
InChIInChI=1S/C21H29N5O/c1-14-18(15(2)27-25-14)16-12-23-20-19(16)17(6-10-22-20)26-11-5-8-21(13-26)7-3-4-9-24-21/h6,10,12,14,24-25H,3-5,7-9,11,13H2,1-2H3,(H,22,23)
InChIKeyIDZRZIAKPFBDHR-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.33
Rot. Bonds2

About 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole

4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole (PubChem CID 167191436) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole
PubChem CID167191436
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole
SMILESCC1=C(c2c[nH]c3nccc(N4CCCC5(CCCCN5)C4)c23)C(C)NO1
InChIInChI=1S/C21H29N5O/c1-14-18(15(2)27-25-14)16-12-23-20-19(16)17(6-10-22-20)26-11-5-8-21(13-26)7-3-4-9-24-21/h6,10,12,14,24-25H,3-5,7-9,11,13H2,1-2H3,(H,22,23)
InChIKeyIDZRZIAKPFBDHR-UHFFFAOYSA-N
XLogP3.33
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole with MolForge

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Related Compounds

8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane
CID 165156396
2-[4-[(6R)-1,8-diazaspiro[5.5]undecan-8-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1,3-thiazole
CID 165156635
3-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-1,2-thiazole
CID 165156593
4-(1,8-diazaspiro[3.5]nonan-8-yl)-3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 165156747
2-[4-(1,7-diazaspiro[3.4]octan-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1,3-thiazole
CID 165156706
11-(4-methyl-3-pyridinyl)-7,11-diazaspiro[5.6]dodecane
CID 64951580
2-[[4-[(6S)-1,8-diazaspiro[5.5]undecan-8-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 142530221
2-[[4-[(5R)-2,6-diazaspiro[4.5]decan-2-yl]-3-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 165156384
4-(2,3-dimethylphenyl)-1,4-diazaspiro[5.5]undecane
CID 64924817
11-pyridin-3-yl-7,11-diazaspiro[5.6]dodecane
CID 64941322
11-(5-fluoro-2-methylphenyl)-7,11-diazaspiro[5.6]dodecane
CID 64944299
10-(5-bromo-2-methylphenyl)-6,10-diazaspiro[4.6]undecane
CID 64942821

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole?
The IUPAC name of 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole (CID 167191436) is 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole.
What is the SMILES notation for 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole?
The canonical SMILES for 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole is CC1=C(c2c[nH]c3nccc(N4CCCC5(CCCCN5)C4)c23)C(C)NO1.
What is the InChIKey of 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole?
The InChIKey is IDZRZIAKPFBDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-14-18(15(2)27-25-14)16-12-23-20-19(16)17(6-10-22-20)26-11-5-8-21(13-26)7-3-4-9-24-21/h6,10,12,14,24-25H,3-5,7-9,11,13H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole?
4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole has a molecular weight of 367.50 g/mol, XLogP of 3.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,8-diazaspiro[5.5]undecan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,5-dimethyl-2,3-dihydro-1,2-oxazole is sourced from PubChem (CID 167191436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).