propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C33H47N3O3 — CID 126574186

About propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126574186) has the molecular formula C33H47N3O3 and a molecular weight of 533.76 g/mol. Its IUPAC name is propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126574186
• Molecular Formula: C33H47N3O3
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.36
• IUPAC Name: propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC3(CCC3)CC2)c1-c1ccc2c(c1)CCNC2
• InChI: InChI=1S/C33H47N3O3/c1-21(2)38-31(37)30(39-32(5,6)7)28-23(4)35-22(3)27(25-9-10-26-20-34-16-11-24(26)19-25)29(28)36-17-14-33(15-18-36)12-8-13-33/h9-10,19,21,30,34H,8,11-18,20H2,1-7H3
• InChIKey: RGRAEUKJRQYPLS-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126574186) is propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC3(CCC3)CC2)c1-c1ccc2c(c1)CCNC2.

What is the InChIKey of propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is RGRAEUKJRQYPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3/c1-21(2)38-31(37)30(39-32(5,6)7)28-23(4)35-22(3)27(25-9-10-26-20-34-16-11-24(26)19-25)29(28)36-17-14-33(15-18-36)12-8-13-33/h9-10,19,21,30,34H,8,11-18,20H2,1-7H3.

What are the key properties of propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 533.76 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126574186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).