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

C41H58N6O4 — CID 135206859

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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 135206859) has the molecular formula C41H58N6O4 and a molecular weight of 698.95 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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: 135206859
• Molecular Formula: C41H58N6O4
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.45
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ccnc(N3CCC(C(C)(C)O)CC3)n1)C2
• InChI: InChI=1S/C41H58N6O4/c1-26-33(35(45-22-16-40(6,7)17-23-45)34(27(2)43-26)36(37(48)49)51-39(3,4)5)29-10-11-30-25-47(19-13-28(30)24-29)32-12-18-42-38(44-32)46-20-14-31(15-21-46)41(8,9)50/h10-12,18,24,31,36,50H,13-17,19-23,25H2,1-9H3,(H,48,49)/t36-/m0/s1
• InChIKey: SEZIIHGVZYFANR-BHVANESWSA-N
• XLogP: 7.27
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206859) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ccnc(N3CCC(C(C)(C)O)CC3)n1)C2.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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 SEZIIHGVZYFANR-BHVANESWSA-N. The full InChI is InChI=1S/C41H58N6O4/c1-26-33(35(45-22-16-40(6,7)17-23-45)34(27(2)43-26)36(37(48)49)51-39(3,4)5)29-10-11-30-25-47(19-13-28(30)24-29)32-12-18-42-38(44-32)46-20-14-31(15-21-46)41(8,9)50/h10-12,18,24,31,36,50H,13-17,19-23,25H2,1-9H3,(H,48,49)/t36-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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 698.95 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 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-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]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 135206859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).