tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C24H32N4O6 — CID 155674621

IUPACtert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C24H32N4O6/c1-23(2,3)34-22(32)26-11-8-24(9-12-26)14-27(15-24)20(30)16-5-6-18(33-4)17(13-16)28-10-7-19(29)25-21(28)31/h5-6,13H,7-12,14-15H2,1-4H3,(H,25,29,31)
InChIKeyGHSQOSIWPKJJOP-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 155674621) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID155674621
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Nametert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C24H32N4O6/c1-23(2,3)34-22(32)26-11-8-24(9-12-26)14-27(15-24)20(30)16-5-6-18(33-4)17(13-16)28-10-7-19(29)25-21(28)31/h5-6,13H,7-12,14-15H2,1-4H3,(H,25,29,31)
InChIKeyGHSQOSIWPKJJOP-UHFFFAOYSA-N
XLogP2.61
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 155674621) is tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is COc1ccc(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is GHSQOSIWPKJJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-23(2,3)34-22(32)26-11-8-24(9-12-26)14-27(15-24)20(30)16-5-6-18(33-4)17(13-16)28-10-7-19(29)25-21(28)31/h5-6,13H,7-12,14-15H2,1-4H3,(H,25,29,31).
What are the key properties of tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 155674621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).