N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C23H32N4O3S2 — CID 2039672

About N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 2039672) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

• Compound Name: N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
• PubChem CID: 2039672
• Molecular Formula: C23H32N4O3S2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
• SMILES: COC(CNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3)OC
• InChI: InChI=1S/C23H32N4O3S2/c1-12(2)8-15-14-11-30-23(3,4)9-13(14)17-18-19(32-21(17)25-15)20(27-22(26-18)31-7)24-10-16(28-5)29-6/h12,16H,8-11H2,1-7H3,(H,24,26,27)
• InChIKey: OPMWLNPFJMVHOZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?

The IUPAC name of N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 2039672) is N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

What is the SMILES notation for N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?

The canonical SMILES for N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is COC(CNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3)OC.

What is the InChIKey of N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?

The InChIKey is OPMWLNPFJMVHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S2/c1-12(2)8-15-14-11-30-23(3,4)9-13(14)17-18-19(32-21(17)25-15)20(27-22(26-18)31-7)24-10-16(28-5)29-6/h12,16H,8-11H2,1-7H3,(H,24,26,27).

What are the key properties of N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?

N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 476.67 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 2039672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).