N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C27H31N5O2S — CID 11584000

About N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 11584000) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
• PubChem CID: 11584000
• Molecular Formula: C27H31N5O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
• SMILES: COc1ccccc1CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)CC3
• InChI: InChI=1S/C27H31N5O2S/c1-27(2)9-8-18-19(14-27)21-22-23(35-26(21)31-25(18)32-10-12-34-13-11-32)24(30-16-29-22)28-15-17-6-4-5-7-20(17)33-3/h4-7,16H,8-15H2,1-3H3,(H,28,29,30)
• InChIKey: PJSHXKQUDQRRIZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 11584000) is N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is COc1ccccc1CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)CC3.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

The InChIKey is PJSHXKQUDQRRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-27(2)9-8-18-19(14-27)21-22-23(35-26(21)31-25(18)32-10-12-34-13-11-32)24(30-16-29-22)28-15-17-6-4-5-7-20(17)33-3/h4-7,16H,8-15H2,1-3H3,(H,28,29,30).

What are the key properties of N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 489.65 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 11584000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).