ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate

C25H37N3O5 — CID 45168562

IUPACethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CC23CCN(Cc2ccc(OC)c(OC)c2)CC3)CC1
InChIInChI=1S/C25H37N3O5/c1-4-33-24(30)28-11-7-19(8-12-28)26-23(29)20-16-25(20)9-13-27(14-10-25)17-18-5-6-21(31-2)22(15-18)32-3/h5-6,15,19-20H,4,7-14,16-17H2,1-3H3,(H,26,29)
InChIKeyIZQCJHMZDISFOH-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.04
Rot. Bonds7

About ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 45168562) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID45168562
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nameethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CC23CCN(Cc2ccc(OC)c(OC)c2)CC3)CC1
InChIInChI=1S/C25H37N3O5/c1-4-33-24(30)28-11-7-19(8-12-28)26-23(29)20-16-25(20)9-13-27(14-10-25)17-18-5-6-21(31-2)22(15-18)32-3/h5-6,15,19-20H,4,7-14,16-17H2,1-3H3,(H,26,29)
InChIKeyIZQCJHMZDISFOH-UHFFFAOYSA-N
XLogP3.04
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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-[[6-(quinolin-7-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 118754894
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
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-[[(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 26354667
ethyl 4-[[(2R)-6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 42418958
ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45200006
ethyl 4-[[(2R)-6-[(3R)-3-(5-methylfuran-2-yl)butyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 26282736
(2R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42345173
ethyl 4-[[(2S)-6-[[(1S)-cyclohex-3-en-1-yl]methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 26278265
ethyl 4-[[(2R)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 125165941
2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate
CID 108563121

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate (CID 45168562) is ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CC23CCN(Cc2ccc(OC)c(OC)c2)CC3)CC1.
What is the InChIKey of ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is IZQCJHMZDISFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-4-33-24(30)28-11-7-19(8-12-28)26-23(29)20-16-25(20)9-13-27(14-10-25)17-18-5-6-21(31-2)22(15-18)32-3/h5-6,15,19-20H,4,7-14,16-17H2,1-3H3,(H,26,29).
What are the key properties of ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 45168562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).