2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid

C31H36N6O2 — CID 139503970

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid (PubChem CID 139503970) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
• PubChem CID: 139503970
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
• SMILES: Cc1nc(C)c(-c2ccc3c(c2)CCN(c2ncnc4cc[nH]c24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C31H36N6O2/c1-19-24(16-26(38)39)29(36-13-9-31(3,4)10-14-36)27(20(2)35-19)22-5-6-23-17-37(12-8-21(23)15-22)30-28-25(7-11-32-28)33-18-34-30/h5-7,11,15,18,32H,8-10,12-14,16-17H2,1-4H3,(H,38,39)
• InChIKey: YHEZNRIGKAMKMX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid (CID 139503970) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc3c(c2)CCN(c2ncnc4cc[nH]c24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O.

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

The InChIKey is YHEZNRIGKAMKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-19-24(16-26(38)39)29(36-13-9-31(3,4)10-14-36)27(20(2)35-19)22-5-6-23-17-37(12-8-21(23)15-22)30-28-25(7-11-32-28)33-18-34-30/h5-7,11,15,18,32H,8-10,12-14,16-17H2,1-4H3,(H,38,39).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid has a molecular weight of 524.67 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 139503970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).