(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H49N5O5 — CID 126572664

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126572664) has the molecular formula C41H49N5O5 and a molecular weight of 691.87 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126572664
• Molecular Formula: C41H49N5O5
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.37
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCOc1cccc2oc3c(N4CCc5cc(-c6c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c6N6CCC(C)(C)CC6)ccc5C4)ncnc3c12
• InChI: InChI=1S/C41H49N5O5/c1-9-49-29-11-10-12-30-33(29)34-37(50-30)38(43-23-42-34)46-18-15-26-21-27(13-14-28(26)22-46)31-24(2)44-25(3)32(36(39(47)48)51-40(4,5)6)35(31)45-19-16-41(7,8)17-20-45/h10-14,21,23,36H,9,15-20,22H2,1-8H3,(H,47,48)/t36-/m0/s1
• InChIKey: LXDVIVSDCBGHIH-BHVANESWSA-N
• XLogP: 8.58
• TPSA: 114.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126572664) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCOc1cccc2oc3c(N4CCc5cc(-c6c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c6N6CCC(C)(C)CC6)ccc5C4)ncnc3c12.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LXDVIVSDCBGHIH-BHVANESWSA-N. The full InChI is InChI=1S/C41H49N5O5/c1-9-49-29-11-10-12-30-33(29)34-37(50-30)38(43-23-42-34)46-18-15-26-21-27(13-14-28(26)22-46)31-24(2)44-25(3)32(36(39(47)48)51-40(4,5)6)35(31)45-19-16-41(7,8)17-20-45/h10-14,21,23,36H,9,15-20,22H2,1-8H3,(H,47,48)/t36-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 691.87 g/mol, XLogP of 8.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-ethoxy-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126572664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).