(5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one

C21H29N3O4 — CID 97438896

IUPAC(5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)C(C)C)C[C@@]3(CNC(=O)C3)C2)c1
InChIInChI=1S/C21H29N3O4/c1-15(2)20(27)24-8-7-23(13-21(14-24)11-18(25)22-12-21)19(26)10-16-5-4-6-17(9-16)28-3/h4-6,9,15H,7-8,10-14H2,1-3H3,(H,22,25)/t21-/m0/s1
InChIKeyUPZQCQICAFGUOU-NRFANRHFSA-N
MW387.48 g/mol
LogP1.07
Rot. Bonds4

About (5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one

(5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 97438896) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name(5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID97438896
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)C(C)C)C[C@@]3(CNC(=O)C3)C2)c1
InChIInChI=1S/C21H29N3O4/c1-15(2)20(27)24-8-7-23(13-21(14-24)11-18(25)22-12-21)19(26)10-16-5-4-6-17(9-16)28-3/h4-6,9,15H,7-8,10-14H2,1-3H3,(H,22,25)/t21-/m0/s1
InChIKeyUPZQCQICAFGUOU-NRFANRHFSA-N
XLogP1.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-7-N-[(3-methoxyphenyl)methyl]-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97438931
(5R)-N-benzyl-7-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97438905
7-N-(3-methoxyphenyl)-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 131654402
8-[2-(3-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668843
(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97385096
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51093616
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
(3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile
CID 95587037
1-[2-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 3812253
4-[2-(3-methoxyphenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708431

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of (5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one (CID 97438896) is (5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for (5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for (5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one is COc1cccc(CC(=O)N2CCN(C(=O)C(C)C)C[C@@]3(CNC(=O)C3)C2)c1.
What is the InChIKey of (5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is UPZQCQICAFGUOU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-15(2)20(27)24-8-7-23(13-21(14-24)11-18(25)22-12-21)19(26)10-16-5-4-6-17(9-16)28-3/h4-6,9,15H,7-8,10-14H2,1-3H3,(H,22,25)/t21-/m0/s1.
What are the key properties of (5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
(5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 387.48 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 97438896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).