tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate

C23H32N4O5 — CID 164941791

IUPACtert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCN(C(=O)c2ccc(N3CCC(=O)NC3=O)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O5/c1-23(2,3)32-22(31)25(4)15-16-9-12-26(13-10-16)20(29)17-5-7-18(8-6-17)27-14-11-19(28)24-21(27)30/h5-8,16H,9-15H2,1-4H3,(H,24,28,30)
InChIKeyPSGCUZAOGGZDHK-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate (PubChem CID 164941791) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate
PubChem CID164941791
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Nametert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCN(C(=O)c2ccc(N3CCC(=O)NC3=O)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O5/c1-23(2,3)32-22(31)25(4)15-16-9-12-26(13-10-16)20(29)17-5-7-18(8-6-17)27-14-11-19(28)24-21(27)30/h5-8,16H,9-15H2,1-4H3,(H,24,28,30)
InChIKeyPSGCUZAOGGZDHK-UHFFFAOYSA-N
XLogP2.85
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate (CID 164941791) is tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate is CN(CC1CCN(C(=O)c2ccc(N3CCC(=O)NC3=O)cc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate?
The InChIKey is PSGCUZAOGGZDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-23(2,3)32-22(31)25(4)15-16-9-12-26(13-10-16)20(29)17-5-7-18(8-6-17)27-14-11-19(28)24-21(27)30/h5-8,16H,9-15H2,1-4H3,(H,24,28,30).
What are the key properties of tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 444.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 164941791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).