3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene

C30H30N2OS — CID 90857914

About 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene

3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene (PubChem CID 90857914) has the molecular formula C30H30N2OS and a molecular weight of 466.65 g/mol. Its IUPAC name is 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene.

Molecular Properties

• Compound Name: 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene
• PubChem CID: 90857914
• Molecular Formula: C30H30N2OS
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.21
• IUPAC Name: 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene
• SMILES: C=C.CC.CSc1ccccc1C.O=c1c2cccc3cccc(c32)c2nc3ccccc3n12
• InChI: InChI=1S/C18H10N2O.C8H10S.C2H6.C2H4/c21-18-13-8-4-6-11-5-3-7-12(16(11)13)17-19-14-9-1-2-10-15(14)20(17)18;1-7-5-3-4-6-8(7)9-2;2*1-2/h1-10H;3-6H,1-2H3;1-2H3;1-2H2
• InChIKey: ADIXBSUSTFFNLL-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 34.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene?

The IUPAC name of 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene (CID 90857914) is 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene.

What is the SMILES notation for 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene?

The canonical SMILES for 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene is C=C.CC.CSc1ccccc1C.O=c1c2cccc3cccc(c32)c2nc3ccccc3n12.

What is the InChIKey of 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene?

The InChIKey is ADIXBSUSTFFNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O.C8H10S.C2H6.C2H4/c21-18-13-8-4-6-11-5-3-7-12(16(11)13)17-19-14-9-1-2-10-15(14)20(17)18;1-7-5-3-4-6-8(7)9-2;2*1-2/h1-10H;3-6H,1-2H3;1-2H3;1-2H2.

What are the key properties of 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene?

3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene has a molecular weight of 466.65 g/mol, XLogP of 8.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one;ethane;ethene;1-methyl-2-methylsulfanylbenzene is sourced from PubChem (CID 90857914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).