(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C22H34N4O2S2 — CID 2032520

About (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 2032520) has the molecular formula C22H34N4O2S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

• Compound Name: (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
• PubChem CID: 2032520
• Molecular Formula: C22H34N4O2S2
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.21
• IUPAC Name: (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
• SMILES: CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCCN4CCOCC4)c23)CO1
• InChI: InChI=1S/C22H34N4O2S2/c1-5-22(4)13-16-17(14-28-22)30-20-18(16)19(24-21(25-20)29-15(2)3)23-7-6-8-26-9-11-27-12-10-26/h15H,5-14H2,1-4H3,(H,23,24,25)/t22-/m1/s1
• InChIKey: HLQNDXWCYGOHLH-JOCHJYFZSA-N
• XLogP: 4.57
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

The IUPAC name of (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 2032520) is (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

What is the SMILES notation for (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

The canonical SMILES for (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCCN4CCOCC4)c23)CO1.

What is the InChIKey of (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

The InChIKey is HLQNDXWCYGOHLH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H34N4O2S2/c1-5-22(4)13-16-17(14-28-22)30-20-18(16)19(24-21(25-20)29-15(2)3)23-7-6-8-26-9-11-27-12-10-26/h15H,5-14H2,1-4H3,(H,23,24,25)/t22-/m1/s1.

What are the key properties of (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 450.67 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 2032520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).