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

C27H39N5O5 — CID 170072979

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

tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate (PubChem CID 170072979) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate
• PubChem CID: 170072979
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NN1CCC(CC2CCN(C(=O)c3ccc(N4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C27H39N5O5/c1-27(2,3)37-26(36)29-31-15-10-20(11-16-31)18-19-8-13-30(14-9-19)24(34)21-4-6-22(7-5-21)32-17-12-23(33)28-25(32)35/h4-7,19-20H,8-18H2,1-3H3,(H,29,36)(H,28,33,35)
• InChIKey: ZLVYTUQVLUFGMY-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate (CID 170072979) is tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate is CC(C)(C)OC(=O)NN1CCC(CC2CCN(C(=O)c3ccc(N4CCC(=O)NC4=O)cc3)CC2)CC1.

What is the InChIKey of tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate?

The InChIKey is ZLVYTUQVLUFGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-27(2,3)37-26(36)29-31-15-10-20(11-16-31)18-19-8-13-30(14-9-19)24(34)21-4-6-22(7-5-21)32-17-12-23(33)28-25(32)35/h4-7,19-20H,8-18H2,1-3H3,(H,29,36)(H,28,33,35).

What are the key properties of tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate?

tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate is sourced from PubChem (CID 170072979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).