benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate

C35H45N5O6 — CID 171484941

About benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate

benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate (PubChem CID 171484941) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 171484941
• Molecular Formula: C35H45N5O6
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.34
• IUPAC Name: benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
• SMILES: COc1ccc(C(=O)N2CCC3(CCC(CN4CCN(C(=O)OCc5ccccc5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C35H45N5O6/c1-45-30-8-7-28(23-29(30)40-16-11-31(41)36-33(40)43)32(42)38-17-14-35(15-18-38)12-9-26(10-13-35)24-37-19-21-39(22-20-37)34(44)46-25-27-5-3-2-4-6-27/h2-8,23,26H,9-22,24-25H2,1H3,(H,36,41,43)
• InChIKey: PLWNEYIHLXEDKU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate (CID 171484941) is benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate is COc1ccc(C(=O)N2CCC3(CCC(CN4CCN(C(=O)OCc5ccccc5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?

The InChIKey is PLWNEYIHLXEDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-45-30-8-7-28(23-29(30)40-16-11-31(41)36-33(40)43)32(42)38-17-14-35(15-18-38)12-9-26(10-13-35)24-37-19-21-39(22-20-37)34(44)46-25-27-5-3-2-4-6-27/h2-8,23,26H,9-22,24-25H2,1H3,(H,36,41,43).

What are the key properties of benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?

benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate has a molecular weight of 631.77 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171484941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).