N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C29H29N5O4S — CID 170544666

About N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544666) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170544666
• Molecular Formula: C29H29N5O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: CC1CCc2ccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)nc2N1C
• InChI: InChI=1S/C29H29N5O4S/c1-18-3-4-19-7-9-25(33-28(19)34(18)2)24-10-8-21-15-30-23(14-26(21)32-24)16-31-29(35)20-5-6-22-17-38-11-12-39(36,37)27(22)13-20/h5-10,13-15,18H,3-4,11-12,16-17H2,1-2H3,(H,31,35)
• InChIKey: PCFCYGRHHCAKOC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The IUPAC name of N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544666) is N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

What is the SMILES notation for N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is CC1CCc2ccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)nc2N1C.

What is the InChIKey of N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The InChIKey is PCFCYGRHHCAKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-18-3-4-19-7-9-25(33-28(19)34(18)2)24-10-8-21-15-30-23(14-26(21)32-24)16-31-29(35)20-5-6-22-17-38-11-12-39(36,37)27(22)13-20/h5-10,13-15,18H,3-4,11-12,16-17H2,1-2H3,(H,31,35).

What are the key properties of N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).