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

C29H31N5O5S — CID 170544777

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

N-[[2-[6-[[(2S)-2-methoxypropyl]-methylamino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544777) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is N-[[2-[6-[[(2S)-2-methoxypropyl]-methylamino]-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-[[(2S)-2-methoxypropyl]-methylamino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170544777
• Molecular Formula: C29H31N5O5S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[[2-[6-[[(2S)-2-methoxypropyl]-methylamino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: CO[C@@H](C)CN(C)c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n2)n1
• InChI: InChI=1S/C29H31N5O5S/c1-19(38-3)17-34(2)28-6-4-5-24(33-28)25-10-9-21-15-30-23(14-26(21)32-25)16-31-29(35)20-7-8-22-18-39-11-12-40(36,37)27(22)13-20/h4-10,13-15,19H,11-12,16-18H2,1-3H3,(H,31,35)/t19-/m0/s1
• InChIKey: VCHLYZHBINLXER-IBGZPJMESA-N
• XLogP: 3.40
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
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-[[(2S)-2-methoxypropyl]-methylamino]-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-[[(2S)-2-methoxypropyl]-methylamino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544777) is N-[[2-[6-[[(2S)-2-methoxypropyl]-methylamino]-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-[[(2S)-2-methoxypropyl]-methylamino]-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-[[(2S)-2-methoxypropyl]-methylamino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is CO[C@@H](C)CN(C)c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n2)n1.

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

The InChIKey is VCHLYZHBINLXER-IBGZPJMESA-N. The full InChI is InChI=1S/C29H31N5O5S/c1-19(38-3)17-34(2)28-6-4-5-24(33-28)25-10-9-21-15-30-23(14-26(21)32-25)16-31-29(35)20-7-8-22-18-39-11-12-40(36,37)27(22)13-20/h4-10,13-15,19H,11-12,16-18H2,1-3H3,(H,31,35)/t19-/m0/s1.

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

N-[[2-[6-[[(2S)-2-methoxypropyl]-methylamino]-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 561.66 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-[[(2S)-2-methoxypropyl]-methylamino]-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 170544777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).