formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C23H32N2O7 — CID 172910485

IUPACformic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(CN2CCC(O)CC2)OC3=O)c(O)c1.O=CO
InChIInChI=1S/C22H30N2O5.CH2O2/c1-15-2-3-18(19(26)12-15)20(27)24-10-6-22(7-11-24)13-17(29-21(22)28)14-23-8-4-16(25)5-9-23;2-1-3/h2-3,12,16-17,25-26H,4-11,13-14H2,1H3;1H,(H,2,3)
InChIKeyMDTPYIHPBKVNQC-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.40
Rot. Bonds3

About formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172910485) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Nameformic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172910485
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Nameformic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(CN2CCC(O)CC2)OC3=O)c(O)c1.O=CO
InChIInChI=1S/C22H30N2O5.CH2O2/c1-15-2-3-18(19(26)12-15)20(27)24-10-6-22(7-11-24)13-17(29-21(22)28)14-23-8-4-16(25)5-9-23;2-1-3/h2-3,12,16-17,25-26H,4-11,13-14H2,1H3;1H,(H,2,3)
InChIKeyMDTPYIHPBKVNQC-UHFFFAOYSA-N
XLogP1.40
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172913400
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methoxy-2-methylpyridine-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172910232
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912174
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(1H-indole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172897382
formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172909852
8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 175643761
formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912463
8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669863
8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172659816
[4-(cyclopropylmethyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 61062640
methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate
CID 172665315
8-(7-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667416

Frequently Asked Questions

What is the IUPAC name of formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172910485) is formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(C(=O)N2CCC3(CC2)CC(CN2CCC(O)CC2)OC3=O)c(O)c1.O=CO.
What is the InChIKey of formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is MDTPYIHPBKVNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5.CH2O2/c1-15-2-3-18(19(26)12-15)20(27)24-10-6-22(7-11-24)13-17(29-21(22)28)14-23-8-4-16(25)5-9-23;2-1-3/h2-3,12,16-17,25-26H,4-11,13-14H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 448.52 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172910485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).