4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide

C29H29N5O4S — CID 176665280

About 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide

4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide (PubChem CID 176665280) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
• PubChem CID: 176665280
• Molecular Formula: C29H29N5O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.19
• IUPAC Name: 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
• SMILES: Cc1ccc(C(=O)NCc2cc3nc(-c4cccc(N5C[C@H]6CC[C@@H](C5)O6)n4)ccc3cn2)cc1S(C)(=O)=O
• InChI: InChI=1S/C29H29N5O4S/c1-18-6-7-19(12-27(18)39(2,36)37)29(35)31-15-21-13-26-20(14-30-21)8-11-25(32-26)24-4-3-5-28(33-24)34-16-22-9-10-23(17-34)38-22/h3-8,11-14,22-23H,9-10,15-17H2,1-2H3,(H,31,35)/t22-,23+
• InChIKey: XTMXPLJLSOYVMN-ZRZAMGCNSA-N
• XLogP: 3.70
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• 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 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide?

The IUPAC name of 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide (CID 176665280) is 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide.

What is the SMILES notation for 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide?

The canonical SMILES for 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide is Cc1ccc(C(=O)NCc2cc3nc(-c4cccc(N5C[C@H]6CC[C@@H](C5)O6)n4)ccc3cn2)cc1S(C)(=O)=O.

What is the InChIKey of 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide?

The InChIKey is XTMXPLJLSOYVMN-ZRZAMGCNSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-18-6-7-19(12-27(18)39(2,36)37)29(35)31-15-21-13-26-20(14-30-21)8-11-25(32-26)24-4-3-5-28(33-24)34-16-22-9-10-23(17-34)38-22/h3-8,11-14,22-23H,9-10,15-17H2,1-2H3,(H,31,35)/t22-,23+.

What are the key properties of 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide?

4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide has a molecular weight of 543.65 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide is sourced from PubChem (CID 176665280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).