1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone

C23H30ClN3O4 — CID 93144477

IUPAC1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H]2COC3(CCC(C)CC3)N2C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O4/c1-16-6-8-23(9-7-16)27(21(29)18-4-3-5-19(24)14-18)20(15-31-23)22(30)26-12-10-25(11-13-26)17(2)28/h3-5,14,16,20H,6-13,15H2,1-2H3/t16?,20-,23?/m0/s1
InChIKeyZWMUNNMBRGVLDC-UKAYHFCDSA-N
MW447.96 g/mol
LogP2.78
Rot. Bonds2

About 1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 93144477) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is 1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID93144477
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H]2COC3(CCC(C)CC3)N2C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O4/c1-16-6-8-23(9-7-16)27(21(29)18-4-3-5-19(24)14-18)20(15-31-23)22(30)26-12-10-25(11-13-26)17(2)28/h3-5,14,16,20H,6-13,15H2,1-2H3/t16?,20-,23?/m0/s1
InChIKeyZWMUNNMBRGVLDC-UKAYHFCDSA-N
XLogP2.78
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-[(3S)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]methanone
CID 93019323
1-[(3S)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxamide
CID 93019327
[(3R)-8-(3-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 93136845
[(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137886
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657837
1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42820912
(3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137336
[(3R)-4-(2-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 93019308
[(3R)-4,8-bis(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 93137608
[(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 93019040
(3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657929
(3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93144489

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone (CID 93144477) is 1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)[C@@H]2COC3(CCC(C)CC3)N2C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is ZWMUNNMBRGVLDC-UKAYHFCDSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-16-6-8-23(9-7-16)27(21(29)18-4-3-5-19(24)14-18)20(15-31-23)22(30)26-12-10-25(11-13-26)17(2)28/h3-5,14,16,20H,6-13,15H2,1-2H3/t16?,20-,23?/m0/s1.
What are the key properties of 1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 447.96 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 93144477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).