tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate

C22H38N4O4 — CID 59373404

IUPACtert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)C2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)N=C1C
InChIInChI=1S/C22H38N4O4/c1-17-23-22(19(27)26(17)12-7-15-29-5)10-6-11-25(16-22)18-8-13-24(14-9-18)20(28)30-21(2,3)4/h18H,6-16H2,1-5H3
InChIKeyFKHQHXJVPDMQPY-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate (PubChem CID 59373404) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate
PubChem CID59373404
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Nametert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)C2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)N=C1C
InChIInChI=1S/C22H38N4O4/c1-17-23-22(19(27)26(17)12-7-15-29-5)10-6-11-25(16-22)18-8-13-24(14-9-18)20(28)30-21(2,3)4/h18H,6-16H2,1-5H3
InChIKeyFKHQHXJVPDMQPY-UHFFFAOYSA-N
XLogP2.52
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate (CID 59373404) is tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate is COCCCN1C(=O)C2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)N=C1C.
What is the InChIKey of tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate?
The InChIKey is FKHQHXJVPDMQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-17-23-22(19(27)26(17)12-7-15-29-5)10-6-11-25(16-22)18-8-13-24(14-9-18)20(28)30-21(2,3)4/h18H,6-16H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59373404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).