3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide

C21H31N5O3 — CID 54392178

IUPAC3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide
SMILESO=C1CC2(CCCC2)C(C(=O)NCCCCN2CCN(c3ncccn3)CC2)O1
InChIInChI=1S/C21H31N5O3/c27-17-16-21(6-1-2-7-21)18(29-17)19(28)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10,18H,1-4,6-8,11-16H2,(H,22,28)
InChIKeyVHKICJPCWOXGCF-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.37
Rot. Bonds7

About 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide

3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide (PubChem CID 54392178) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide
PubChem CID54392178
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide
SMILESO=C1CC2(CCCC2)C(C(=O)NCCCCN2CCN(c3ncccn3)CC2)O1
InChIInChI=1S/C21H31N5O3/c27-17-16-21(6-1-2-7-21)18(29-17)19(28)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10,18H,1-4,6-8,11-16H2,(H,22,28)
InChIKeyVHKICJPCWOXGCF-UHFFFAOYSA-N
XLogP1.37
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride
CID 119901292
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475
(3R)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]spiro[3.4]octan-3-amine
CID 99827051
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
3-cyclopentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39539501
ethanol;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 67603403
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 55618309
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 46632562
2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 119902310
(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride
CID 120632247

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide?
The IUPAC name of 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide (CID 54392178) is 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide.
What is the SMILES notation for 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide?
The canonical SMILES for 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide is O=C1CC2(CCCC2)C(C(=O)NCCCCN2CCN(c3ncccn3)CC2)O1.
What is the InChIKey of 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide?
The InChIKey is VHKICJPCWOXGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c27-17-16-21(6-1-2-7-21)18(29-17)19(28)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10,18H,1-4,6-8,11-16H2,(H,22,28).
What are the key properties of 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide?
3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-1-carboxamide is sourced from PubChem (CID 54392178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).