3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C20H35N5O3 — CID 70741001

IUPAC3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCN2CC3(CCN(C(=O)[C@H]4CCCN4)CC3)OC2=O)CC1
InChIInChI=1S/C20H35N5O3/c1-2-22-10-12-23(13-11-22)14-15-25-16-20(28-19(25)27)5-8-24(9-6-20)18(26)17-4-3-7-21-17/h17,21H,2-16H2,1H3/t17-/m1/s1
InChIKeyNNGPLADXFSIETF-QGZVFWFLSA-N
MW393.53 g/mol
LogP0.19
Rot. Bonds5

About 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70741001) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70741001
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCN2CC3(CCN(C(=O)[C@H]4CCCN4)CC3)OC2=O)CC1
InChIInChI=1S/C20H35N5O3/c1-2-22-10-12-23(13-11-22)14-15-25-16-20(28-19(25)27)5-8-24(9-6-20)18(26)17-4-3-7-21-17/h17,21H,2-16H2,1H3/t17-/m1/s1
InChIKeyNNGPLADXFSIETF-QGZVFWFLSA-N
XLogP0.19
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70741001) is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CCN(CCN2CC3(CCN(C(=O)[C@H]4CCCN4)CC3)OC2=O)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is NNGPLADXFSIETF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-2-22-10-12-23(13-11-22)14-15-25-16-20(28-19(25)27)5-8-24(9-6-20)18(26)17-4-3-7-21-17/h17,21H,2-16H2,1H3/t17-/m1/s1.
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 393.53 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70741001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).