[2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone

C22H32N4O3 — CID 164698036

IUPAC[2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
SMILESCC1=CC2(CCN(C(=O)c3cccnc3N3CCN(CCO)CC3)CC2)OCC1
InChIInChI=1S/C22H32N4O3/c1-18-4-16-29-22(17-18)5-8-26(9-6-22)21(28)19-3-2-7-23-20(19)25-12-10-24(11-13-25)14-15-27/h2-3,7,17,27H,4-6,8-16H2,1H3
InChIKeyDRPVRHHWQNFXCW-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.54
Rot. Bonds4

About [2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone

[2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone (PubChem CID 164698036) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is [2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone.

Molecular Properties

Compound Name[2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
PubChem CID164698036
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name[2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
SMILESCC1=CC2(CCN(C(=O)c3cccnc3N3CCN(CCO)CC3)CC2)OCC1
InChIInChI=1S/C22H32N4O3/c1-18-4-16-29-22(17-18)5-8-26(9-6-22)21(28)19-3-2-7-23-20(19)25-12-10-24(11-13-25)14-15-27/h2-3,7,17,27H,4-6,8-16H2,1H3
InChIKeyDRPVRHHWQNFXCW-UHFFFAOYSA-N
XLogP1.54
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170503699
(1-methylimidazo[2,1-e]pyrazol-7-yl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 135118088
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
(1-methylindazol-3-yl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 135093117
(4-methoxy-2-pyridinyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 163305870
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 135091721
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-([1,2,4]triazolo[1,5-a]pyridin-5-yl)methanone
CID 165427231
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 163306529
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 163312209
3-methyl-7-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)quinazolin-4-one
CID 135104063
1,3-dimethyl-6-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)pyrimidine-2,4-dione
CID 163309157
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone?
The IUPAC name of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone (CID 164698036) is [2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone.
What is the SMILES notation for [2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone?
The canonical SMILES for [2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone is CC1=CC2(CCN(C(=O)c3cccnc3N3CCN(CCO)CC3)CC2)OCC1.
What is the InChIKey of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone?
The InChIKey is DRPVRHHWQNFXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-18-4-16-29-22(17-18)5-8-26(9-6-22)21(28)19-3-2-7-23-20(19)25-12-10-24(11-13-25)14-15-27/h2-3,7,17,27H,4-6,8-16H2,1H3.
What are the key properties of [2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone?
[2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone has a molecular weight of 400.52 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone is sourced from PubChem (CID 164698036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).