3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H34N6O2 — CID 70752662

IUPAC3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCCN2CC3(CCN(c4ccnc(C)n4)CC3)OC2=O)CC1
InChIInChI=1S/C21H34N6O2/c1-3-24-13-15-25(16-14-24)9-4-10-27-17-21(29-20(27)28)6-11-26(12-7-21)19-5-8-22-18(2)23-19/h5,8H,3-4,6-7,9-17H2,1-2H3
InChIKeySRCVOQIMXUBIHM-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.60
Rot. Bonds6

About 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70752662) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70752662
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCCN2CC3(CCN(c4ccnc(C)n4)CC3)OC2=O)CC1
InChIInChI=1S/C21H34N6O2/c1-3-24-13-15-25(16-14-24)9-4-10-27-17-21(29-20(27)28)6-11-26(12-7-21)19-5-8-22-18(2)23-19/h5,8H,3-4,6-7,9-17H2,1-2H3
InChIKeySRCVOQIMXUBIHM-UHFFFAOYSA-N
XLogP1.60
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70752662) is 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CCN(CCCN2CC3(CCN(c4ccnc(C)n4)CC3)OC2=O)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is SRCVOQIMXUBIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-3-24-13-15-25(16-14-24)9-4-10-27-17-21(29-20(27)28)6-11-26(12-7-21)19-5-8-22-18(2)23-19/h5,8H,3-4,6-7,9-17H2,1-2H3.
What are the key properties of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 402.54 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70752662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).