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

C29H28N4O5S — CID 170545210

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

N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170545210) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-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-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170545210
• Molecular Formula: C29H28N4O5S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: COC[C@H]1C[C@@H]1c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n2)n1
• InChI: InChI=1S/C29H28N4O5S/c1-37-16-21-11-23(21)24-3-2-4-25(32-24)26-8-7-19-14-30-22(13-27(19)33-26)15-31-29(34)18-5-6-20-17-38-9-10-39(35,36)28(20)12-18/h2-8,12-14,21,23H,9-11,15-17H2,1H3,(H,31,34)/t21-,23+/m1/s1
• InChIKey: BHJYKKRKRDMEJZ-GGAORHGYSA-N
• XLogP: 3.68
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-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-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170545210) is N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-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-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-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-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COC[C@H]1C[C@@H]1c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)S(=O)(=O)CCOC5)cc3n2)n1.

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

The InChIKey is BHJYKKRKRDMEJZ-GGAORHGYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-37-16-21-11-23(21)24-3-2-4-25(32-24)26-8-7-19-14-30-22(13-27(19)33-26)15-31-29(34)18-5-6-20-17-38-9-10-39(35,36)28(20)12-18/h2-8,12-14,21,23H,9-11,15-17H2,1H3,(H,31,34)/t21-,23+/m1/s1.

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

N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-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 544.63 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-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 170545210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).