(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C25H37N3O3 — CID 97439884

IUPAC(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(CC(C)C)CC23CCN(C(=O)COc2ccccc2)CC3)C1=O
InChIInChI=1S/C25H37N3O3/c1-4-27-15-12-25(23(27)30)19-26(16-20(2)3)18-24(25)10-13-28(14-11-24)22(29)17-31-21-8-6-5-7-9-21/h5-9,20H,4,10-19H2,1-3H3/t25-/m0/s1
InChIKeyTZQVFYBDRZWQFS-VWLOTQADSA-N
MW427.59 g/mol
LogP2.88
Rot. Bonds6

About (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97439884) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97439884
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(CC(C)C)CC23CCN(C(=O)COc2ccccc2)CC3)C1=O
InChIInChI=1S/C25H37N3O3/c1-4-27-15-12-25(23(27)30)19-26(16-20(2)3)18-24(25)10-13-28(14-11-24)22(29)17-31-21-8-6-5-7-9-21/h5-9,20H,4,10-19H2,1-3H3/t25-/m0/s1
InChIKeyTZQVFYBDRZWQFS-VWLOTQADSA-N
XLogP2.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439870
9-(1,3-benzodioxole-5-carbonyl)-3-ethyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079165
3-ethyl-9-(4-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155842372
13-(2-methylpropyl)-9-(2-phenylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077098
3-ethyl-N,N-dimethyl-4-oxo-9-(3-phenylpropanoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131647382
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
8-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72936310
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439736
1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
CID 47043100
(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439756
N-(2-fluorophenyl)-3-methyl-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134079135

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97439884) is (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC[C@]2(CN(CC(C)C)CC23CCN(C(=O)COc2ccccc2)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is TZQVFYBDRZWQFS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-4-27-15-12-25(23(27)30)19-26(16-20(2)3)18-24(25)10-13-28(14-11-24)22(29)17-31-21-8-6-5-7-9-21/h5-9,20H,4,10-19H2,1-3H3/t25-/m0/s1.
What are the key properties of (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 427.59 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97439884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).