ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate

C21H37N5O4 — CID 26145762

IUPACethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(CCN(C)C)C(=O)N3CC)CC1
InChIInChI=1S/C21H37N5O4/c1-5-26-19(28)25(16-15-22(3)4)18(27)21(26)9-13-23(14-10-21)17-7-11-24(12-8-17)20(29)30-6-2/h17H,5-16H2,1-4H3
InChIKeyOYXNXDMODARDLH-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.29
Rot. Bonds6

About ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate

ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate (PubChem CID 26145762) has the molecular formula C21H37N5O4 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
PubChem CID26145762
Molecular FormulaC21H37N5O4
Molecular Weight423.56 g/mol
Exact Mass423.28
IUPAC Nameethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(CCN(C)C)C(=O)N3CC)CC1
InChIInChI=1S/C21H37N5O4/c1-5-26-19(28)25(16-15-22(3)4)18(27)21(26)9-13-23(14-10-21)17-7-11-24(12-8-17)20(29)30-6-2/h17H,5-16H2,1-4H3
InChIKeyOYXNXDMODARDLH-UHFFFAOYSA-N
XLogP1.29
TPSA76.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate (CID 26145762) is ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)C(=O)N(CCN(C)C)C(=O)N3CC)CC1.
What is the InChIKey of ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate?
The InChIKey is OYXNXDMODARDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O4/c1-5-26-19(28)25(16-15-22(3)4)18(27)21(26)9-13-23(14-10-21)17-7-11-24(12-8-17)20(29)30-6-2/h17H,5-16H2,1-4H3.
What are the key properties of ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate?
ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 26145762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).