(1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C34H33N3O4 — CID 118027156

About (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 118027156) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 118027156
• Molecular Formula: C34H33N3O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: COc1ncc(-c2ccc3c(-c4ccc5c6c(ccnc46)CCO5)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc3c2)cn1
• InChI: InChI=1S/C34H33N3O4/c1-19-15-23-16-22(24-17-36-33(39-6)37-18-24)7-8-25(23)30(28(19)32(20(2)38)41-34(3,4)5)26-9-10-27-29-21(12-14-40-27)11-13-35-31(26)29/h7-11,13,15-18,32H,12,14H2,1-6H3/t32-/m1/s1
• InChIKey: LSCQUMPFIBEITK-JGCGQSQUSA-N
• XLogP: 7.21
• TPSA: 83.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 118027156) is (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is COc1ncc(-c2ccc3c(-c4ccc5c6c(ccnc46)CCO5)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc3c2)cn1.

What is the InChIKey of (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is LSCQUMPFIBEITK-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-19-15-23-16-22(24-17-36-33(39-6)37-18-24)7-8-25(23)30(28(19)32(20(2)38)41-34(3,4)5)26-9-10-27-29-21(12-14-40-27)11-13-35-31(26)29/h7-11,13,15-18,32H,12,14H2,1-6H3/t32-/m1/s1.

What are the key properties of (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 547.66 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[6-(2-methoxypyrimidin-5-yl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 118027156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).