tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C30H44N6O3 — CID 134326031

About tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134326031) has the molecular formula C30H44N6O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 134326031
• Molecular Formula: C30H44N6O3
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.35
• IUPAC Name: tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c2CCN(Cc2ccccc2)C3)CC1
• InChI: InChI=1S/C30H44N6O3/c1-30(2,3)39-29(37)36-18-16-35(17-19-36)27-25-12-15-34(22-24-10-6-4-7-11-24)23-26(25)31-28(32-27)38-21-20-33-13-8-5-9-14-33/h4,6-7,10-11H,5,8-9,12-23H2,1-3H3
• InChIKey: XNAVFLLKOUZCMX-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134326031) is tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c2CCN(Cc2ccccc2)C3)CC1.

What is the InChIKey of tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is XNAVFLLKOUZCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O3/c1-30(2,3)39-29(37)36-18-16-35(17-19-36)27-25-12-15-34(22-24-10-6-4-7-11-24)23-26(25)31-28(32-27)38-21-20-33-13-8-5-9-14-33/h4,6-7,10-11H,5,8-9,12-23H2,1-3H3.

What are the key properties of tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 536.72 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134326031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).