tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C27H39N5O6 — CID 155674638

About tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 155674638) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
• PubChem CID: 155674638
• Molecular Formula: C27H39N5O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.29
• IUPAC Name: tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
• SMILES: COc1ccc(C(=O)NCCN2CCC3(CC2)CCN(C(=O)OC(C)(C)C)C3)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C27H39N5O6/c1-26(2,3)38-25(36)31-15-10-27(18-31)8-13-30(14-9-27)16-11-28-23(34)19-5-6-21(37-4)20(17-19)32-12-7-22(33)29-24(32)35/h5-6,17H,7-16,18H2,1-4H3,(H,28,34)(H,29,33,35)
• InChIKey: RDQZSEYNDXOSSV-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The IUPAC name of tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 155674638) is tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is COc1ccc(C(=O)NCCN2CCC3(CC2)CCN(C(=O)OC(C)(C)C)C3)cc1N1CCC(=O)NC1=O.

What is the InChIKey of tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The InChIKey is RDQZSEYNDXOSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-26(2,3)38-25(36)31-15-10-27(18-31)8-13-30(14-9-27)16-11-28-23(34)19-5-6-21(37-4)20(17-19)32-12-7-22(33)29-24(32)35/h5-6,17H,7-16,18H2,1-4H3,(H,28,34)(H,29,33,35).

What are the key properties of tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 155674638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).