3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one

C27H35N3O2 — CID 24985420

IUPAC3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCN1CCN(Cc2ccccc2-c2ccc(CN3CC4(CCCCC4)OC3=O)cc2)CC1
InChIInChI=1S/C27H35N3O2/c1-28-15-17-29(18-16-28)20-24-7-3-4-8-25(24)23-11-9-22(10-12-23)19-30-21-27(32-26(30)31)13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-21H2,1H3
InChIKeyUAKFAEBGGRQNDE-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.76
Rot. Bonds5

About 3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 24985420) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID24985420
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCN1CCN(Cc2ccccc2-c2ccc(CN3CC4(CCCCC4)OC3=O)cc2)CC1
InChIInChI=1S/C27H35N3O2/c1-28-15-17-29(18-16-28)20-24-7-3-4-8-25(24)23-11-9-22(10-12-23)19-30-21-27(32-26(30)31)13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-21H2,1H3
InChIKeyUAKFAEBGGRQNDE-UHFFFAOYSA-N
XLogP4.76
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[2-(methoxymethyl)phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 24983792
3-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 24983793
(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124977860
(5R)-3-benzyl-9-[2-(morpholin-4-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129456932
3-benzyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 77058995
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70746992
(5R)-3-[(4-fluorophenyl)methyl]-7-(2-phenylbenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129459136
[2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methanamine
CID 16793650
1-[[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]-3-propylimidazolidine-2,4-dione
CID 46234990
3-benzyl-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11993277
2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 70743685
3-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-ynyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 24984414

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 24985420) is 3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one is CN1CCN(Cc2ccccc2-c2ccc(CN3CC4(CCCCC4)OC3=O)cc2)CC1.
What is the InChIKey of 3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is UAKFAEBGGRQNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-28-15-17-29(18-16-28)20-24-7-3-4-8-25(24)23-11-9-22(10-12-23)19-30-21-27(32-26(30)31)13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-21H2,1H3.
What are the key properties of 3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 433.60 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 24985420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).