1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone

C36H41N3O5 — CID 163972967

IUPAC1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CCC3(CC2)CN(Cc2ccc(C(=O)N4CCC(C(=O)c5ccccc5)CC4)cc2)C(O)O3)cc1
InChIInChI=1S/C36H41N3O5/c1-26(40)29-11-7-27(8-12-29)23-37-21-17-36(18-22-37)25-39(35(43)44-36)24-28-9-13-32(14-10-28)34(42)38-19-15-31(16-20-38)33(41)30-5-3-2-4-6-30/h2-14,31,35,43H,15-25H2,1H3
InChIKeySRPRKCNJUNPXJI-UHFFFAOYSA-N
MW595.74 g/mol
LogP4.77
Rot. Bonds8

About 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone

1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone (PubChem CID 163972967) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone
PubChem CID163972967
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC Name1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CCC3(CC2)CN(Cc2ccc(C(=O)N4CCC(C(=O)c5ccccc5)CC4)cc2)C(O)O3)cc1
InChIInChI=1S/C36H41N3O5/c1-26(40)29-11-7-27(8-12-29)23-37-21-17-36(18-22-37)25-39(35(43)44-36)24-28-9-13-32(14-10-28)34(42)38-19-15-31(16-20-38)33(41)30-5-3-2-4-6-30/h2-14,31,35,43H,15-25H2,1H3
InChIKeySRPRKCNJUNPXJI-UHFFFAOYSA-N
XLogP4.77
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone with MolForge

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Related Compounds

[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
(4-methylpiperidin-1-yl)-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methanone
CID 1137062
[(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane
CID 161237375
cyclobutyl-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
CID 24724489
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 34227959
N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3817054
methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 43908385
N-[[4-[4-(4-chlorobenzoyl)piperidine-1-carbonyl]phenyl]methyl]methanesulfonamide
CID 71251914
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]piperidin-4-yl]methanone
CID 55624694
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
1-[1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 46162223

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone (CID 163972967) is 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CN2CCC3(CC2)CN(Cc2ccc(C(=O)N4CCC(C(=O)c5ccccc5)CC4)cc2)C(O)O3)cc1.
What is the InChIKey of 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone?
The InChIKey is SRPRKCNJUNPXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-26(40)29-11-7-27(8-12-29)23-37-21-17-36(18-22-37)25-39(35(43)44-36)24-28-9-13-32(14-10-28)34(42)38-19-15-31(16-20-38)33(41)30-5-3-2-4-6-30/h2-14,31,35,43H,15-25H2,1H3.
What are the key properties of 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone?
1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone has a molecular weight of 595.74 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 163972967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).