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

C29H29N5O4S — CID 170544825

About N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-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-methylpyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544825) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-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-methylpyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170544825
• Molecular Formula: C29H29N5O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: C[C@H]1CCCN1c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n2)n1
• InChI: InChI=1S/C29H29N5O4S/c1-19-4-3-11-34(19)28-6-2-5-24(33-28)25-10-9-21-16-30-23(15-26(21)32-25)17-31-29(35)20-7-8-22-18-38-12-13-39(36,37)27(22)14-20/h2,5-10,14-16,19H,3-4,11-13,17-18H2,1H3,(H,31,35)/t19-/m0/s1
• InChIKey: WBUAXLGFXLZLNM-IBGZPJMESA-N
• XLogP: 3.91
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-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-methylpyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544825) is N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-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-methylpyrrolidin-1-yl]-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-methylpyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is C[C@H]1CCCN1c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n2)n1.

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

The InChIKey is WBUAXLGFXLZLNM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-19-4-3-11-34(19)28-6-2-5-24(33-28)25-10-9-21-16-30-23(15-26(21)32-25)17-31-29(35)20-7-8-22-18-38-12-13-39(36,37)27(22)14-20/h2,5-10,14-16,19H,3-4,11-13,17-18H2,1H3,(H,31,35)/t19-/m0/s1.

What are the key properties of N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-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-methylpyrrolidin-1-yl]-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 543.65 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-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 170544825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).