(5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone

C24H22ClN5O4 — CID 92527759

IUPAC(5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone
SMILESCCN1c2nc3ccccn3c(=O)c2C[C@@]2(C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)[C@H]1C
InChIInChI=1S/C24H22ClN5O4/c1-3-28-14(2)24(12-16-19(28)26-18-10-6-7-11-29(18)20(16)31)21(32)27-23(34)30(22(24)33)13-15-8-4-5-9-17(15)25/h4-11,14H,3,12-13H2,1-2H3,(H,27,32,34)/t14-,24+/m1/s1
InChIKeyJPBXXTVOAJVXEF-SHACYNPGSA-N
MW479.92 g/mol
LogP2.38
Rot. Bonds3

About (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone

(5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone (PubChem CID 92527759) has the molecular formula C24H22ClN5O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone.

Molecular Properties

Compound Name(5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone
PubChem CID92527759
Molecular FormulaC24H22ClN5O4
Molecular Weight479.92 g/mol
Exact Mass479.14
IUPAC Name(5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone
SMILESCCN1c2nc3ccccn3c(=O)c2C[C@@]2(C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)[C@H]1C
InChIInChI=1S/C24H22ClN5O4/c1-3-28-14(2)24(12-16-19(28)26-18-10-6-7-11-29(18)20(16)31)21(32)27-23(34)30(22(24)33)13-15-8-4-5-9-17(15)25/h4-11,14H,3,12-13H2,1-2H3,(H,27,32,34)/t14-,24+/m1/s1
InChIKeyJPBXXTVOAJVXEF-SHACYNPGSA-N
XLogP2.38
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone 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,6'R)-7'-ethyl-1,6'-dimethylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone
CID 7619567
1-[(2-chlorophenyl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115946288
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92520315
1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
CID 4889019
1-[(2-chlorophenyl)methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 117060733
(4aR,5S)-1'-[(2-chlorophenyl)methyl]-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 29035096
(13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 100883761
(5E)-3-[(2-chlorophenyl)methyl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805693
1',3'-dimethylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 665864
(13S,14S)-5-methyl-1'-propylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 100858218
5-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 3689298
(5R)-3-[(2-chlorophenyl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2580419

Frequently Asked Questions

What is the IUPAC name of (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone?
The IUPAC name of (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone (CID 92527759) is (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone.
What is the SMILES notation for (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone?
The canonical SMILES for (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone is CCN1c2nc3ccccn3c(=O)c2C[C@@]2(C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)[C@H]1C.
What is the InChIKey of (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone?
The InChIKey is JPBXXTVOAJVXEF-SHACYNPGSA-N. The full InChI is InChI=1S/C24H22ClN5O4/c1-3-28-14(2)24(12-16-19(28)26-18-10-6-7-11-29(18)20(16)31)21(32)27-23(34)30(22(24)33)13-15-8-4-5-9-17(15)25/h4-11,14H,3,12-13H2,1-2H3,(H,27,32,34)/t14-,24+/m1/s1.
What are the key properties of (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone?
(5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone has a molecular weight of 479.92 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone is sourced from PubChem (CID 92527759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).