4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H28ClN3O3 — CID 91447880

IUPAC4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(Cl)c1C(=O)N1CCC(C2N(C)C(=O)OC23CCNCC3)CC1
InChIInChI=1S/C21H28ClN3O3/c1-14-4-3-5-16(22)17(14)19(26)25-12-6-15(7-13-25)18-21(8-10-23-11-9-21)28-20(27)24(18)2/h3-5,15,18,23H,6-13H2,1-2H3
InChIKeyMHXXPATUBVOCAQ-UHFFFAOYSA-N
MW405.93 g/mol
LogP3.07
Rot. Bonds2

About 4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 91447880) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID91447880
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(Cl)c1C(=O)N1CCC(C2N(C)C(=O)OC23CCNCC3)CC1
InChIInChI=1S/C21H28ClN3O3/c1-14-4-3-5-16(22)17(14)19(26)25-12-6-15(7-13-25)18-21(8-10-23-11-9-21)28-20(27)24(18)2/h3-5,15,18,23H,6-13H2,1-2H3
InChIKeyMHXXPATUBVOCAQ-UHFFFAOYSA-N
XLogP3.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403001
1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 118764362
(2,6-dimethylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 142823511
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-butyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 159142021
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119307921
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391
8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-4-methyl-3-(oxolan-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 69051881
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone
CID 66212765
(2-amino-6-chlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 63658810
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 119285186

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 91447880) is 4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1cccc(Cl)c1C(=O)N1CCC(C2N(C)C(=O)OC23CCNCC3)CC1.
What is the InChIKey of 4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MHXXPATUBVOCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-14-4-3-5-16(22)17(14)19(26)25-12-6-15(7-13-25)18-21(8-10-23-11-9-21)28-20(27)24(18)2/h3-5,15,18,23H,6-13H2,1-2H3.
What are the key properties of 4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 405.93 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 91447880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).