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

C21H31N5O3 — CID 118753525

IUPAC1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2ncccn2)CC1)C1CC2(CCCC2)C(=O)O1
InChIInChI=1S/C21H31N5O3/c27-18(17-16-21(19(28)29-17)6-1-2-7-21)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10,17H,1-4,6-8,11-16H2,(H,22,27)
InChIKeyLJPUGFHLKGTXEB-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.37
Rot. Bonds7

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

1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide (PubChem CID 118753525) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide
PubChem CID118753525
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2ncccn2)CC1)C1CC2(CCCC2)C(=O)O1
InChIInChI=1S/C21H31N5O3/c27-18(17-16-21(19(28)29-17)6-1-2-7-21)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10,17H,1-4,6-8,11-16H2,(H,22,27)
InChIKeyLJPUGFHLKGTXEB-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide?
The IUPAC name of 1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide (CID 118753525) is 1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide?
The canonical SMILES for 1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide is O=C(NCCCCN1CCN(c2ncccn2)CC1)C1CC2(CCCC2)C(=O)O1.
What is the InChIKey of 1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide?
The InChIKey is LJPUGFHLKGTXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c27-18(17-16-21(19(28)29-17)6-1-2-7-21)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10,17H,1-4,6-8,11-16H2,(H,22,27).
What are the key properties of 1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide?
1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-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 1-oxo-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-oxaspiro[4.4]nonane-3-carboxamide is sourced from PubChem (CID 118753525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).