2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane

C21H35N3O2 — CID 170592286

IUPAC2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane
SMILESCC1CCCC1.CCN1C(=O)C2(CCCN(C=O)C2)N=C1CC1CCC1
InChIInChI=1S/C15H23N3O2.C6H12/c1-2-18-13(9-12-5-3-6-12)16-15(14(18)20)7-4-8-17(10-15)11-19;1-6-4-2-3-5-6/h11-12H,2-10H2,1H3;6H,2-5H2,1H3
InChIKeyCDNKNLINGFKOMU-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.62
Rot. Bonds4

About 2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane

2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane (PubChem CID 170592286) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane
PubChem CID170592286
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane
SMILESCC1CCCC1.CCN1C(=O)C2(CCCN(C=O)C2)N=C1CC1CCC1
InChIInChI=1S/C15H23N3O2.C6H12/c1-2-18-13(9-12-5-3-6-12)16-15(14(18)20)7-4-8-17(10-15)11-19;1-6-4-2-3-5-6/h11-12H,2-10H2,1H3;6H,2-5H2,1H3
InChIKeyCDNKNLINGFKOMU-UHFFFAOYSA-N
XLogP3.62
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane?
The IUPAC name of 2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane (CID 170592286) is 2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane.
What is the SMILES notation for 2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane?
The canonical SMILES for 2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane is CC1CCCC1.CCN1C(=O)C2(CCCN(C=O)C2)N=C1CC1CCC1.
What is the InChIKey of 2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane?
The InChIKey is CDNKNLINGFKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.C6H12/c1-2-18-13(9-12-5-3-6-12)16-15(14(18)20)7-4-8-17(10-15)11-19;1-6-4-2-3-5-6/h11-12H,2-10H2,1H3;6H,2-5H2,1H3.
What are the key properties of 2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane?
2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane has a molecular weight of 361.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-3-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;methylcyclopentane is sourced from PubChem (CID 170592286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).