ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate

C25H35N3O4 — CID 45200006

IUPACethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CC23CCN(C(=O)c2ccc(C)cc2C)CC3)CC1
InChIInChI=1S/C25H35N3O4/c1-4-32-24(31)28-11-7-19(8-12-28)26-22(29)21-16-25(21)9-13-27(14-10-25)23(30)20-6-5-17(2)15-18(20)3/h5-6,15,19,21H,4,7-14,16H2,1-3H3,(H,26,29)
InChIKeyUHKFQVZUIXMCMN-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.28
Rot. Bonds4

About ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 45200006) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID45200006
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nameethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CC23CCN(C(=O)c2ccc(C)cc2C)CC3)CC1
InChIInChI=1S/C25H35N3O4/c1-4-32-24(31)28-11-7-19(8-12-28)26-22(29)21-16-25(21)9-13-27(14-10-25)23(30)20-6-5-17(2)15-18(20)3/h5-6,15,19,21H,4,7-14,16H2,1-3H3,(H,26,29)
InChIKeyUHKFQVZUIXMCMN-UHFFFAOYSA-N
XLogP3.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(2R)-6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 42418958
ethyl 4-[[6-(4-pyrrolidin-1-ylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45215721
6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873
ethyl 4-[[(2R)-6-[(6-methyl-4-oxochromen-3-yl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 42344279
ethyl 4-[[6-[2-(cyclohexen-1-yl)acetyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45240534
ethyl 4-[[(2R)-6-(3-phenoxypropanoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 42539034
ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45168562
ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808960
ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 25290631
ethyl 4-[[(2R)-6-[(3R)-3-(5-methylfuran-2-yl)butyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 26282736
ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611649
ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 26278265

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate (CID 45200006) is ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CC23CCN(C(=O)c2ccc(C)cc2C)CC3)CC1.
What is the InChIKey of ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is UHKFQVZUIXMCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-4-32-24(31)28-11-7-19(8-12-28)26-22(29)21-16-25(21)9-13-27(14-10-25)23(30)20-6-5-17(2)15-18(20)3/h5-6,15,19,21H,4,7-14,16H2,1-3H3,(H,26,29).
What are the key properties of ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 45200006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).