ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H45ClN8O3 — CID 135207320

About ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 135207320) has the molecular formula C37H45ClN8O3 and a molecular weight of 685.27 g/mol. Its IUPAC name is ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 135207320
• Molecular Formula: C37H45ClN8O3
• Molecular Weight: 685.27 g/mol
• Exact Mass: 684.33
• IUPAC Name: ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(Cl)nc(N)c(-c2ccc3c(c2)CCN(c2nccc(-c4cnccn4)n2)C3)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C37H45ClN8O3/c1-7-48-34(47)31(49-36(2,3)4)29-30(45-18-12-37(5,6)13-19-45)28(33(39)44-32(29)38)24-8-9-25-22-46(17-11-23(25)20-24)35-42-14-10-26(43-35)27-21-40-15-16-41-27/h8-10,14-16,20-21,31H,7,11-13,17-19,22H2,1-6H3,(H2,39,44)
• InChIKey: VEDPWGYLKCYCNZ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 132.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.27
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 135207320) is ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(Cl)nc(N)c(-c2ccc3c(c2)CCN(c2nccc(-c4cnccn4)n2)C3)c1N1CCC(C)(C)CC1.

What is the InChIKey of ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is VEDPWGYLKCYCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN8O3/c1-7-48-34(47)31(49-36(2,3)4)29-30(45-18-12-37(5,6)13-19-45)28(33(39)44-32(29)38)24-8-9-25-22-46(17-11-23(25)20-24)35-42-14-10-26(43-35)27-21-40-15-16-41-27/h8-10,14-16,20-21,31H,7,11-13,17-19,22H2,1-6H3,(H2,39,44).

What are the key properties of ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 685.27 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyrazin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 135207320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).