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

C30H31N5O5S — CID 170544849

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

N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544849) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170544849
• Molecular Formula: C30H31N5O5S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.20
• IUPAC Name: N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: C[C@H](C1COC1)N(C)c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n2)n1
• InChI: InChI=1S/C30H31N5O5S/c1-19(23-17-40-18-23)35(2)29-5-3-4-25(34-29)26-9-8-21-14-31-24(13-27(21)33-26)15-32-30(36)20-6-7-22-16-39-10-11-41(37,38)28(22)12-20/h3-9,12-14,19,23H,10-11,15-18H2,1-2H3,(H,32,36)/t19-/m1/s1
• InChIKey: KDBWRQWIMDNPLL-LJQANCHMSA-N
• XLogP: 3.40
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544849) is N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-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-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is C[C@H](C1COC1)N(C)c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n2)n1.

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

The InChIKey is KDBWRQWIMDNPLL-LJQANCHMSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-19(23-17-40-18-23)35(2)29-5-3-4-25(34-29)26-9-8-21-14-31-24(13-27(21)33-26)15-32-30(36)20-6-7-22-16-39-10-11-41(37,38)28(22)12-20/h3-9,12-14,19,23H,10-11,15-18H2,1-2H3,(H,32,36)/t19-/m1/s1.

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

N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 573.68 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).