(6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

C20H36N4O3 — CID 97130386

IUPAC(6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1C[C@]2(CCCN(C(=O)CCN3CCN(C)CC3)C2)CCC1=O
InChIInChI=1S/C20H36N4O3/c1-21-10-12-22(13-11-21)9-5-19(26)23-8-3-6-20(16-23)7-4-18(25)24(17-20)14-15-27-2/h3-17H2,1-2H3/t20-/m1/s1
InChIKeyWLJRDCQKMGSAEC-HXUWFJFHSA-N
MW380.53 g/mol
LogP0.50
Rot. Bonds6

About (6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

(6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97130386) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97130386
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name(6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1C[C@]2(CCCN(C(=O)CCN3CCN(C)CC3)C2)CCC1=O
InChIInChI=1S/C20H36N4O3/c1-21-10-12-22(13-11-21)9-5-19(26)23-8-3-6-20(16-23)7-4-18(25)24(17-20)14-15-27-2/h3-17H2,1-2H3/t20-/m1/s1
InChIKeyWLJRDCQKMGSAEC-HXUWFJFHSA-N
XLogP0.50
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-2-(2-methoxyethyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97150198
[2-[(6S)-2-(2-methoxyethyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-oxoethyl]urea
CID 97117307
(6R)-8-(2-cyclopentylacetyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97153831
2-(2-methoxyethyl)-8-(4-thiophen-2-ylbutanoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72860662
(6R)-8-[2-[benzyl(methyl)amino]acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97122352
8-[2-(benzotriazol-2-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72863454
8-[2-(4-fluorophenyl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70729809
2-(2-methoxyethyl)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72884877
2-(2-methoxyethyl)-8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72889188
(6S)-2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97124836
8-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72906610
8-(3-imidazol-1-ylpropanoyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70732876

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 97130386) is (6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one is COCCN1C[C@]2(CCCN(C(=O)CCN3CCN(C)CC3)C2)CCC1=O.
What is the InChIKey of (6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is WLJRDCQKMGSAEC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-21-10-12-22(13-11-21)9-5-19(26)23-8-3-6-20(16-23)7-4-18(25)24(17-20)14-15-27-2/h3-17H2,1-2H3/t20-/m1/s1.
What are the key properties of (6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
(6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 380.53 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(2-methoxyethyl)-8-[3-(4-methylpiperazin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97130386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).