2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C22H28N4O3 — CID 70756988

IUPAC2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCCN(C(=O)c3cccc4nccnc34)C2)CCC1=O
InChIInChI=1S/C22H28N4O3/c1-29-14-4-13-25-15-22(9-7-19(25)27)8-3-12-26(16-22)21(28)17-5-2-6-18-20(17)24-11-10-23-18/h2,5-6,10-11H,3-4,7-9,12-16H2,1H3
InChIKeyKETCLYHAMXZOHV-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.51
Rot. Bonds5

About 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70756988) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70756988
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCCN(C(=O)c3cccc4nccnc34)C2)CCC1=O
InChIInChI=1S/C22H28N4O3/c1-29-14-4-13-25-15-22(9-7-19(25)27)8-3-12-26(16-22)21(28)17-5-2-6-18-20(17)24-11-10-23-18/h2,5-6,10-11H,3-4,7-9,12-16H2,1H3
InChIKeyKETCLYHAMXZOHV-UHFFFAOYSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2-ethoxypyridine-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70757089
(6R)-8-(2-ethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97131052
2-(3-methoxypropyl)-8-(6-oxo-1H-pyrazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70754929
2-(2-methoxyethyl)-8-(2-methylsulfanylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72914540
2-butyl-8-(2,3-difluorobenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70713127
(6R)-2-(3-methoxypropyl)-8-pyrimidin-2-yl-2,8-diazaspiro[5.5]undecan-3-one
CID 95867371
8-[2-(benzotriazol-2-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72863454
2-(2-methoxyethyl)-8-(2-methyl-1-benzofuran-7-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72856749
2-(2-methoxyethyl)-8-(2-methyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70706736
(6S)-8-(4-chloro-2-hydroxybenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97113251
8-(3-imidazol-1-ylpropanoyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70732876
(6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97124569

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70756988) is 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCCN(C(=O)c3cccc4nccnc34)C2)CCC1=O.
What is the InChIKey of 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is KETCLYHAMXZOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-14-4-13-25-15-22(9-7-19(25)27)8-3-12-26(16-22)21(28)17-5-2-6-18-20(17)24-11-10-23-18/h2,5-6,10-11H,3-4,7-9,12-16H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70756988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).