8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H38N4O4 — CID 70734112

IUPAC8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCOCCN(C)CCN1CC2(CCN(C(=O)CN3CCCCCC3)CC2)OC1=O
InChIInChI=1S/C21H38N4O4/c1-22(15-16-28-2)13-14-25-18-21(29-20(25)27)7-11-24(12-8-21)19(26)17-23-9-5-3-4-6-10-23/h3-18H2,1-2H3
InChIKeyUCOHDKAUFUAKRC-UHFFFAOYSA-N
MW410.56 g/mol
LogP1.25
Rot. Bonds8

About 8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70734112) has the molecular formula C21H38N4O4 and a molecular weight of 410.56 g/mol. Its IUPAC name is 8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70734112
Molecular FormulaC21H38N4O4
Molecular Weight410.56 g/mol
Exact Mass410.29
IUPAC Name8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCOCCN(C)CCN1CC2(CCN(C(=O)CN3CCCCCC3)CC2)OC1=O
InChIInChI=1S/C21H38N4O4/c1-22(15-16-28-2)13-14-25-18-21(29-20(25)27)7-11-24(12-8-21)19(26)17-23-9-5-3-4-6-10-23/h3-18H2,1-2H3
InChIKeyUCOHDKAUFUAKRC-UHFFFAOYSA-N
XLogP1.25
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70744928
8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70762400
8-[(2R)-2-amino-3-methylbutanoyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;dihydrochloride
CID 154896333
8-(2-ethylpyrimidine-5-carbonyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70726094
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-8-[(3R)-oxolan-3-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95861766
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-8-[(3-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70731676
3-[2-[cyclohexyl(methyl)amino]ethyl]-8-(2-ethoxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70745840
3-hexyl-8-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70765516
3-[2-[methyl(2-phenylethyl)amino]ethyl]-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70711147
8-methyl-3-[2-[methyl(2-methylpropyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70767297
3-[2-[cyclohexyl(methyl)amino]ethyl]-8-(2-hydroxypropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70755788
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70727405

Frequently Asked Questions

What is the IUPAC name of 8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70734112) is 8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is COCCN(C)CCN1CC2(CCN(C(=O)CN3CCCCCC3)CC2)OC1=O.
What is the InChIKey of 8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is UCOHDKAUFUAKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O4/c1-22(15-16-28-2)13-14-25-18-21(29-20(25)27)7-11-24(12-8-21)19(26)17-23-9-5-3-4-6-10-23/h3-18H2,1-2H3.
What are the key properties of 8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 410.56 g/mol, XLogP of 1.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70734112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).