(6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C20H28ClN3O2 — CID 97203698

IUPAC(6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CC[C@@]2(CCC1=O)CN(C(=O)c1ccc(C)c(Cl)c1)CCN2C
InChIInChI=1S/C20H28ClN3O2/c1-4-23-10-9-20(8-7-18(23)25)14-24(12-11-22(20)3)19(26)16-6-5-15(2)17(21)13-16/h5-6,13H,4,7-12,14H2,1-3H3/t20-/m0/s1
InChIKeyXTYYSBRBKHHFCD-FQEVSTJZSA-N
MW377.92 g/mol
LogP2.81
Rot. Bonds2

About (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97203698) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97203698
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name(6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CC[C@@]2(CCC1=O)CN(C(=O)c1ccc(C)c(Cl)c1)CCN2C
InChIInChI=1S/C20H28ClN3O2/c1-4-23-10-9-20(8-7-18(23)25)14-24(12-11-22(20)3)19(26)16-6-5-15(2)17(21)13-16/h5-6,13H,4,7-12,14H2,1-3H3/t20-/m0/s1
InChIKeyXTYYSBRBKHHFCD-FQEVSTJZSA-N
XLogP2.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one with MolForge

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Related Compounds

(6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97272056
(6R)-10-ethyl-4-(5-methoxyfuran-2-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152716
(6R)-10-ethyl-4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97205404
(6S)-N-(3,4-difluorophenyl)-10-ethyl-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carboxamide
CID 97191054
4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile
CID 72845478
10-ethyl-4-[5-(methoxymethyl)furan-2-carbonyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72884563
10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72854082
(6R)-10-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152905
4-(2H-benzotriazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72899051
(6S)-10-(2-hydroxyethyl)-1-methyl-4-(thiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97127731
(6R)-10-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97112786
1,10-dimethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72914414

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97203698) is (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1ccc(C)c(Cl)c1)CCN2C.
What is the InChIKey of (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is XTYYSBRBKHHFCD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-4-23-10-9-20(8-7-18(23)25)14-24(12-11-22(20)3)19(26)16-6-5-15(2)17(21)13-16/h5-6,13H,4,7-12,14H2,1-3H3/t20-/m0/s1.
What are the key properties of (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 377.92 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97203698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).