4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

C18H28N3O3+ — CID 5076439

IUPAC4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESCC1(C)CC2(CC(C)(C)[NH2+]1)OC(=O)N(Cc1ccccn1)C2(C)O
InChIInChI=1S/C18H27N3O3/c1-15(2)11-18(12-16(3,4)20-15)17(5,23)21(14(22)24-18)10-13-8-6-7-9-19-13/h6-9,20,23H,10-12H2,1-5H3/p+1
InChIKeyHINRDBRRJQFOOK-UHFFFAOYSA-O
MW334.44 g/mol
LogP1.40
Rot. Bonds2

About 4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (PubChem CID 5076439) has the molecular formula C18H28N3O3+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
PubChem CID5076439
Molecular FormulaC18H28N3O3+
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESCC1(C)CC2(CC(C)(C)[NH2+]1)OC(=O)N(Cc1ccccn1)C2(C)O
InChIInChI=1S/C18H27N3O3/c1-15(2)11-18(12-16(3,4)20-15)17(5,23)21(14(22)24-18)10-13-8-6-7-9-19-13/h6-9,20,23H,10-12H2,1-5H3/p+1
InChIKeyHINRDBRRJQFOOK-UHFFFAOYSA-O
XLogP1.40
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 117023537
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CID 117023330
3-methyl-1-(pyridin-2-ylmethyl)piperidin-3-ol
CID 115873664
4-hydroxy-3-(2-hydroxy-2-phenylethyl)-4,7,7,9,9-pentamethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 630125
6-(pyridin-2-ylmethyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64880504
[2,2-dimethyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanol
CID 117017714
3-tert-butyl-6,6-dimethyl-1-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 64901135
4-cyclopropyl-5-methyl-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one
CID 126953671
2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 175058454
2,2-dichloro-1-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 71881007
5-amino-1-methyl-3-(pyridin-2-ylmethyl)pyrimidine-2,4-dione
CID 55240714
4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 13422569

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The IUPAC name of 4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (CID 5076439) is 4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The canonical SMILES for 4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is CC1(C)CC2(CC(C)(C)[NH2+]1)OC(=O)N(Cc1ccccn1)C2(C)O.
What is the InChIKey of 4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The InChIKey is HINRDBRRJQFOOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O3/c1-15(2)11-18(12-16(3,4)20-15)17(5,23)21(14(22)24-18)10-13-8-6-7-9-19-13/h6-9,20,23H,10-12H2,1-5H3/p+1.
What are the key properties of 4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one has a molecular weight of 334.44 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is sourced from PubChem (CID 5076439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).