N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C31H31N3O5S — CID 177019366

About N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 177019366) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 177019366
• Molecular Formula: C31H31N3O5S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.20
• IUPAC Name: N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: COc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)S(=O)(=O)CCOC4)c2)cc1-c1cccc(N(C)C)c1
• InChI: InChI=1S/C31H31N3O5S/c1-34(2)27-6-4-5-23(16-27)28-17-21(9-10-29(28)38-3)22-11-12-32-26(15-22)19-33-31(35)24-7-8-25-20-39-13-14-40(36,37)30(25)18-24/h4-12,15-18H,13-14,19-20H2,1-3H3,(H,33,35)
• InChIKey: NNLNNPKPVSCANS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The IUPAC name of N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 177019366) is N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

What is the SMILES notation for N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)S(=O)(=O)CCOC4)c2)cc1-c1cccc(N(C)C)c1.

What is the InChIKey of N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The InChIKey is NNLNNPKPVSCANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-34(2)27-6-4-5-23(16-27)28-17-21(9-10-29(28)38-3)22-11-12-32-26(15-22)19-33-31(35)24-7-8-25-20-39-13-14-40(36,37)30(25)18-24/h4-12,15-18H,13-14,19-20H2,1-3H3,(H,33,35).

What are the key properties of N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 177019366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).