(5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

C30H29N3O3S — CID 172506350

IUPAC(5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCc1ccc2c(c1)C(C)(C)c1cc(C)cc3c1N2c1sc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1C3(C)C
InChIInChI=1S/C30H29N3O3S/c1-15-8-9-23-19(10-15)29(3,4)20-11-16(2)12-21-24(20)33(23)27-22(30(21,5)6)14-17(37-27)13-18-25(34)31-28(36)32(7)26(18)35/h8-14H,1-7H3,(H,31,34,36)/b18-13+
InChIKeyBGNMSAGYDFIFEE-QGOAFFKASA-N
MW511.65 g/mol
LogP6.20
Rot. Bonds1

About (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

(5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 172506350) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
PubChem CID172506350
Molecular FormulaC30H29N3O3S
Molecular Weight511.65 g/mol
Exact Mass511.19
IUPAC Name(5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCc1ccc2c(c1)C(C)(C)c1cc(C)cc3c1N2c1sc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1C3(C)C
InChIInChI=1S/C30H29N3O3S/c1-15-8-9-23-19(10-15)29(3,4)20-11-16(2)12-21-24(20)33(23)27-22(30(21,5)6)14-17(37-27)13-18-25(34)31-28(36)32(7)26(18)35/h8-14H,1-7H3,(H,31,34,36)/b18-13+
InChIKeyBGNMSAGYDFIFEE-QGOAFFKASA-N
XLogP6.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

(5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione
CID 167162994
5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 172506368
5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 172506366
1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 164973971
1,3-dimethyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-tellura-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione;1,3-dimethyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione;2-[(7,7,13,13-tetramethyl-3-tellura-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]indene-1,3-dione;2-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]indene-1,3-dione
CID 164998298
1,3-dimethyl-2-selanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione
CID 172506301
2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione
CID 166677713
4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione
CID 159283355
5,8,8,14,14,22,22-heptamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 118518030
(5E)-5-[(3-hydroxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 2201767
1-(3,5-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884900
(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (CID 172506350) is (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is Cc1ccc2c(c1)C(C)(C)c1cc(C)cc3c1N2c1sc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1C3(C)C.
What is the InChIKey of (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BGNMSAGYDFIFEE-QGOAFFKASA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-15-8-9-23-19(10-15)29(3,4)20-11-16(2)12-21-24(20)33(23)27-22(30(21,5)6)14-17(37-27)13-18-25(34)31-28(36)32(7)26(18)35/h8-14H,1-7H3,(H,31,34,36)/b18-13+.
What are the key properties of (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 511.65 g/mol, XLogP of 6.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 172506350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).