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

C40H48N6O3 — CID 126572733

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126572733) has the molecular formula C40H48N6O3 and a molecular weight of 660.86 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126572733
• Molecular Formula: C40H48N6O3
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.38
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc2[nH]c3c(N4CCc5cc(-c6c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c6N6CCC(C)(C)CC6)ccc5C4)ncnc3c2c1
• InChI: InChI=1S/C40H48N6O3/c1-23-9-12-30-29(19-23)33-34(44-30)37(42-22-41-33)46-16-13-26-20-27(10-11-28(26)21-46)31-24(2)43-25(3)32(36(38(47)48)49-39(4,5)6)35(31)45-17-14-40(7,8)15-18-45/h9-12,19-20,22,36,44H,13-18,21H2,1-8H3,(H,47,48)/t36-/m0/s1
• InChIKey: CXVYQKDZBZHWLP-BHVANESWSA-N
• XLogP: 8.23
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126572733) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc2[nH]c3c(N4CCc5cc(-c6c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c6N6CCC(C)(C)CC6)ccc5C4)ncnc3c2c1.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CXVYQKDZBZHWLP-BHVANESWSA-N. The full InChI is InChI=1S/C40H48N6O3/c1-23-9-12-30-29(19-23)33-34(44-30)37(42-22-41-33)46-16-13-26-20-27(10-11-28(26)21-46)31-24(2)43-25(3)32(36(38(47)48)49-39(4,5)6)35(31)45-17-14-40(7,8)15-18-45/h9-12,19-20,22,36,44H,13-18,21H2,1-8H3,(H,47,48)/t36-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 660.86 g/mol, XLogP of 8.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126572733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).