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

C20H34N6O2 — CID 70742665

IUPAC3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCCN2CC3(CCN(Cc4ncc[nH]4)CC3)OC2=O)CC1
InChIInChI=1S/C20H34N6O2/c1-2-23-12-14-24(15-13-23)8-3-9-26-17-20(28-19(26)27)4-10-25(11-5-20)16-18-21-6-7-22-18/h6-7H,2-5,8-17H2,1H3,(H,21,22)
InChIKeyDIMHPZYHPWYFPL-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.22
Rot. Bonds7

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

3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70742665) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70742665
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCCN2CC3(CCN(Cc4ncc[nH]4)CC3)OC2=O)CC1
InChIInChI=1S/C20H34N6O2/c1-2-23-12-14-24(15-13-23)8-3-9-26-17-20(28-19(26)27)4-10-25(11-5-20)16-18-21-6-7-22-18/h6-7H,2-5,8-17H2,1H3,(H,21,22)
InChIKeyDIMHPZYHPWYFPL-UHFFFAOYSA-N
XLogP1.22
TPSA67.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70742665) is 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CCN(CCCN2CC3(CCN(Cc4ncc[nH]4)CC3)OC2=O)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is DIMHPZYHPWYFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2/c1-2-23-12-14-24(15-13-23)8-3-9-26-17-20(28-19(26)27)4-10-25(11-5-20)16-18-21-6-7-22-18/h6-7H,2-5,8-17H2,1H3,(H,21,22).
What are the key properties of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 390.53 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70742665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).