tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate

C28H41N5O6 — CID 169011712

IUPACtert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate
SMILESCOc1ccc(C(=O)N2CCN(CC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C28H41N5O6/c1-28(2,3)39-27(37)29-21-8-5-19(6-9-21)18-31-13-15-32(16-14-31)25(35)20-7-10-23(38-4)22(17-20)33-12-11-24(34)30-26(33)36/h7,10,17,19,21H,5-6,8-9,11-16,18H2,1-4H3,(H,29,37)(H,30,34,36)
InChIKeyONCKMORCTCATTL-UHFFFAOYSA-N
MW543.67 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 169011712) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate
PubChem CID169011712
Molecular FormulaC28H41N5O6
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC Nametert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate
SMILESCOc1ccc(C(=O)N2CCN(CC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C28H41N5O6/c1-28(2,3)39-27(37)29-21-8-5-19(6-9-21)18-31-13-15-32(16-14-31)25(35)20-7-10-23(38-4)22(17-20)33-12-11-24(34)30-26(33)36/h7,10,17,19,21H,5-6,8-9,11-16,18H2,1-4H3,(H,29,37)(H,30,34,36)
InChIKeyONCKMORCTCATTL-UHFFFAOYSA-N
XLogP2.98
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate (CID 169011712) is tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate is COc1ccc(C(=O)N2CCN(CC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is ONCKMORCTCATTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-28(2,3)39-27(37)29-21-8-5-19(6-9-21)18-31-13-15-32(16-14-31)25(35)20-7-10-23(38-4)22(17-20)33-12-11-24(34)30-26(33)36/h7,10,17,19,21H,5-6,8-9,11-16,18H2,1-4H3,(H,29,37)(H,30,34,36).
What are the key properties of tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 169011712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).