1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one

C25H35N3O4 — CID 46110693

IUPAC1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)OCC(C(=O)N1CCCCC1C)N2C(=O)c1ccccc1
InChIInChI=1S/C25H35N3O4/c1-18(2)22(29)26-15-12-25(13-16-26)28(23(30)20-10-5-4-6-11-20)21(17-32-25)24(31)27-14-8-7-9-19(27)3/h4-6,10-11,18-19,21H,7-9,12-17H2,1-3H3
InChIKeyZQFSKRCWYTYMSR-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.90
Rot. Bonds3

About 1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one

1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one (PubChem CID 46110693) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
PubChem CID46110693
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)OCC(C(=O)N1CCCCC1C)N2C(=O)c1ccccc1
InChIInChI=1S/C25H35N3O4/c1-18(2)22(29)26-15-12-25(13-16-26)28(23(30)20-10-5-4-6-11-20)21(17-32-25)24(31)27-14-8-7-9-19(27)3/h4-6,10-11,18-19,21H,7-9,12-17H2,1-3H3
InChIKeyZQFSKRCWYTYMSR-UHFFFAOYSA-N
XLogP2.90
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 93019050
4-benzoyl-8-(2-methylpropanoyl)-N-prop-2-enyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42882224
ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956122
[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137842
4-(2-methylbenzoyl)-8-(2-methylpropanoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821011
(3R)-4-benzoyl-8-(3-methylbenzoyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137358
[(3R)-3-methyl-1-oxa-4-azaspiro[4.6]undecan-4-yl]-phenylmethanone
CID 101140234
(3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137336
[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 2532732
[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 97023493
(3R)-4-benzoyl-N-[(2R)-butan-2-yl]-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478128
[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42820826

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one (CID 46110693) is 1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC2(CC1)OCC(C(=O)N1CCCCC1C)N2C(=O)c1ccccc1.
What is the InChIKey of 1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
The InChIKey is ZQFSKRCWYTYMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-18(2)22(29)26-15-12-25(13-16-26)28(23(30)20-10-5-4-6-11-20)21(17-32-25)24(31)27-14-8-7-9-19(27)3/h4-6,10-11,18-19,21H,7-9,12-17H2,1-3H3.
What are the key properties of 1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one?
1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one has a molecular weight of 441.57 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one is sourced from PubChem (CID 46110693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).