5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C25H32N4O2S — CID 135961254

IUPAC5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCCCC1(CCC)C(=O)N(CCS(C)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C25H32N4O2S/c1-4-9-25(10-5-2)19-14-20-18(13-21(19)29(24(25)30)11-12-32(3)31)17-8-6-7-16-15-26-28-22(16)23(17)27-20/h13-15,27H,4-12H2,1-3H3,(H,26,28)
InChIKeyXZITZDXPYGORGE-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.61
Rot. Bonds7

About 5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 135961254) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID135961254
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCCCC1(CCC)C(=O)N(CCS(C)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C25H32N4O2S/c1-4-9-25(10-5-2)19-14-20-18(13-21(19)29(24(25)30)11-12-32(3)31)17-8-6-7-16-15-26-28-22(16)23(17)27-20/h13-15,27H,4-12H2,1-3H3,(H,26,28)
InChIKeyXZITZDXPYGORGE-UHFFFAOYSA-N
XLogP4.61
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 135961254) is 5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CCCC1(CCC)C(=O)N(CCS(C)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is XZITZDXPYGORGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-4-9-25(10-5-2)19-14-20-18(13-21(19)29(24(25)30)11-12-32(3)31)17-8-6-7-16-15-26-28-22(16)23(17)27-20/h13-15,27H,4-12H2,1-3H3,(H,26,28).
What are the key properties of 5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 452.62 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 135961254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).