(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one

C19H24ClN3O3 — CID 97439032

IUPAC(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C19H24ClN3O3/c1-3-21-11-19(10-17(21)25)12-22(14(2)24)8-9-23(13-19)18(26)15-4-6-16(20)7-5-15/h4-7H,3,8-13H2,1-2H3/t19-/m1/s1
InChIKeyLVYOCWQCCXHDLE-LJQANCHMSA-N
MW377.87 g/mol
LogP1.88
Rot. Bonds2

About (5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one

(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 97439032) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is (5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID97439032
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C19H24ClN3O3/c1-3-21-11-19(10-17(21)25)12-22(14(2)24)8-9-23(13-19)18(26)15-4-6-16(20)7-5-15/h4-7H,3,8-13H2,1-2H3/t19-/m1/s1
InChIKeyLVYOCWQCCXHDLE-LJQANCHMSA-N
XLogP1.88
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97360282
10-acetyl-2-ethyl-7-(1H-pyrrole-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131696238
10-acetyl-2-ethyl-7-(thiophene-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131660635
(5S)-10-acetyl-2-ethyl-7-(thiophene-2-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360190
2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 134076922
(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97439069
10-acetyl-2-ethyl-7-[2-(4-methoxyphenyl)acetyl]-2,7,10-triazaspiro[4.6]undecan-3-one
CID 155900743
(5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360196
(5S)-7-acetyl-2-ethyl-10-(furan-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360161
(5S)-7-acetyl-2-ethyl-10-(pyridin-3-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360175
1-[2-(4-ethylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 144801834
1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone
CID 2918695

Frequently Asked Questions

What is the IUPAC name of (5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of (5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one (CID 97439032) is (5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for (5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for (5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one is CCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(C(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of (5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is LVYOCWQCCXHDLE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-3-21-11-19(10-17(21)25)12-22(14(2)24)8-9-23(13-19)18(26)15-4-6-16(20)7-5-15/h4-7H,3,8-13H2,1-2H3/t19-/m1/s1.
What are the key properties of (5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one?
(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 377.87 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 97439032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).