(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C42H52N6O3 — CID 126572669

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-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-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126572669) has the molecular formula C42H52N6O3 and a molecular weight of 688.92 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-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-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126572669
• Molecular Formula: C42H52N6O3
• Molecular Weight: 688.92 g/mol
• Exact Mass: 688.41
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCn1c2ccc(C)cc2c2ncnc(N3CCc4cc(-c5c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)c21
• InChI: InChI=1S/C42H52N6O3/c1-10-48-32-14-11-25(2)21-31(32)35-37(48)39(44-24-43-35)47-18-15-28-22-29(12-13-30(28)23-47)33-26(3)45-27(4)34(38(40(49)50)51-41(5,6)7)36(33)46-19-16-42(8,9)17-20-46/h11-14,21-22,24,38H,10,15-20,23H2,1-9H3,(H,49,50)/t38-/m0/s1
• InChIKey: PBVGSNUFIVRBJR-LHEWISCISA-N
• XLogP: 8.72
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.92
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-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-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126572669) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-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-(5-ethyl-8-methylpyrimido[5,4-b]indol-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-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCn1c2ccc(C)cc2c2ncnc(N3CCc4cc(-c5c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)c21.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-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 PBVGSNUFIVRBJR-LHEWISCISA-N. The full InChI is InChI=1S/C42H52N6O3/c1-10-48-32-14-11-25(2)21-31(32)35-37(48)39(44-24-43-35)47-18-15-28-22-29(12-13-30(28)23-47)33-26(3)45-27(4)34(38(40(49)50)51-41(5,6)7)36(33)46-19-16-42(8,9)17-20-46/h11-14,21-22,24,38H,10,15-20,23H2,1-9H3,(H,49,50)/t38-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-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-(5-ethyl-8-methylpyrimido[5,4-b]indol-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 688.92 g/mol, XLogP of 8.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-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 126572669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).