formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one

C26H41N3O6 — CID 171317056

IUPACformic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one
SMILESO=C1NCCCC12CCCN2Cc1ccc(OCCCCN2CCCCC2)cc1.O=CO.O=CO
InChIInChI=1S/C24H37N3O2.2CH2O2/c28-23-24(12-6-14-25-23)13-7-18-27(24)20-21-8-10-22(11-9-21)29-19-5-4-17-26-15-2-1-3-16-26;2*2-1-3/h8-11H,1-7,12-20H2,(H,25,28);2*1H,(H,2,3)
InChIKeyFMTJWYPFGNDUTO-UHFFFAOYSA-N
MW491.63 g/mol
LogP2.98
Rot. Bonds8

About formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one

formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one (PubChem CID 171317056) has the molecular formula C26H41N3O6 and a molecular weight of 491.63 g/mol. Its IUPAC name is formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one.

Molecular Properties

Compound Nameformic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one
PubChem CID171317056
Molecular FormulaC26H41N3O6
Molecular Weight491.63 g/mol
Exact Mass491.30
IUPAC Nameformic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one
SMILESO=C1NCCCC12CCCN2Cc1ccc(OCCCCN2CCCCC2)cc1.O=CO.O=CO
InChIInChI=1S/C24H37N3O2.2CH2O2/c28-23-24(12-6-14-25-23)13-7-18-27(24)20-21-8-10-22(11-9-21)29-19-5-4-17-26-15-2-1-3-16-26;2*2-1-3/h8-11H,1-7,12-20H2,(H,25,28);2*1H,(H,2,3)
InChIKeyFMTJWYPFGNDUTO-UHFFFAOYSA-N
XLogP2.98
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

formic acid;9-methyl-1-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one
CID 171317278
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
4-[3-(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)propoxy]benzamide
CID 91837813
9-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one
CID 162633253
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
1-[7-[4-[(4-fluorophenyl)methoxy]phenoxy]heptyl]piperidine
CID 54061741
6-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanoic acid
CID 142626546
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one?
The IUPAC name of formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one (CID 171317056) is formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one.
What is the SMILES notation for formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one?
The canonical SMILES for formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one is O=C1NCCCC12CCCN2Cc1ccc(OCCCCN2CCCCC2)cc1.O=CO.O=CO.
What is the InChIKey of formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one?
The InChIKey is FMTJWYPFGNDUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2.2CH2O2/c28-23-24(12-6-14-25-23)13-7-18-27(24)20-21-8-10-22(11-9-21)29-19-5-4-17-26-15-2-1-3-16-26;2*2-1-3/h8-11H,1-7,12-20H2,(H,25,28);2*1H,(H,2,3).
What are the key properties of formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one?
formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one has a molecular weight of 491.63 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[[4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one is sourced from PubChem (CID 171317056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).