(11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C32H35N3O3S — CID 98269827

About (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 98269827) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 98269827
• Molecular Formula: C32H35N3O3S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.24
• IUPAC Name: (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: COc1ccc(CN2C(=O)c3cc4sccc4n3C[C@@]2(C(=O)NC2CCCCCCC2)c2ccccc2)cc1
• InChI: InChI=1S/C32H35N3O3S/c1-38-26-16-14-23(15-17-26)21-35-30(36)28-20-29-27(18-19-39-29)34(28)22-32(35,24-10-6-5-7-11-24)31(37)33-25-12-8-3-2-4-9-13-25/h5-7,10-11,14-20,25H,2-4,8-9,12-13,21-22H2,1H3,(H,33,37)/t32-/m0/s1
• InChIKey: GFRRSJMOIALBOG-YTTGMZPUSA-N
• XLogP: 6.49
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 98269827) is (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is COc1ccc(CN2C(=O)c3cc4sccc4n3C[C@@]2(C(=O)NC2CCCCCCC2)c2ccccc2)cc1.

What is the InChIKey of (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is GFRRSJMOIALBOG-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-38-26-16-14-23(15-17-26)21-35-30(36)28-20-29-27(18-19-39-29)34(28)22-32(35,24-10-6-5-7-11-24)31(37)33-25-12-8-3-2-4-9-13-25/h5-7,10-11,14-20,25H,2-4,8-9,12-13,21-22H2,1H3,(H,33,37)/t32-/m0/s1.

What are the key properties of (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

(11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 541.72 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 98269827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).