3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione

C19H27N5O3 — CID 14156373

IUPAC3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESO=C1C2CCCC(O2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H27N5O3/c25-17-15-5-3-6-16(27-15)18(26)24(17)10-2-1-9-22-11-13-23(14-12-22)19-20-7-4-8-21-19/h4,7-8,15-16H,1-3,5-6,9-14H2
InChIKeyOKVQBPYHYKOVOX-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.69
Rot. Bonds6

About 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione

3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 14156373) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
PubChem CID14156373
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESO=C1C2CCCC(O2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H27N5O3/c25-17-15-5-3-6-16(27-15)18(26)24(17)10-2-1-9-22-11-13-23(14-12-22)19-20-7-4-8-21-19/h4,7-8,15-16H,1-3,5-6,9-14H2
InChIKeyOKVQBPYHYKOVOX-UHFFFAOYSA-N
XLogP0.69
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
(1S,2S,6R,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochloride
CID 13422622
3-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 14156377
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 67792354
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 23315256
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71186033
(1R,2R,6S,7R)-4-[4-[4-(5-deuteriopyrimidin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 56832656
(1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 56832657
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
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione (CID 14156373) is 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione is O=C1C2CCCC(O2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is OKVQBPYHYKOVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c25-17-15-5-3-6-16(27-15)18(26)24(17)10-2-1-9-22-11-13-23(14-12-22)19-20-7-4-8-21-19/h4,7-8,15-16H,1-3,5-6,9-14H2.
What are the key properties of 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione?
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 373.46 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 14156373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).