tert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate

C29H35N5O7 — CID 172604208

IUPACtert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C29H35N5O7/c1-29(2,3)41-28(39)30-18-19-5-7-20(8-6-19)25(36)32-13-15-33(16-14-32)26(37)21-9-10-23(40-4)22(17-21)34-12-11-24(35)31-27(34)38/h5-10,17H,11-16,18H2,1-4H3,(H,30,39)(H,31,35,38)
InChIKeyXTJQDGIYYYQXTM-UHFFFAOYSA-N
MW565.63 g/mol
LogP2.76
Rot. Bonds6

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

tert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate (PubChem CID 172604208) has the molecular formula C29H35N5O7 and a molecular weight of 565.63 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate
PubChem CID172604208
Molecular FormulaC29H35N5O7
Molecular Weight565.63 g/mol
Exact Mass565.25
IUPAC Nametert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C29H35N5O7/c1-29(2,3)41-28(39)30-18-19-5-7-20(8-6-19)25(36)32-13-15-33(16-14-32)26(37)21-9-10-23(40-4)22(17-21)34-12-11-24(35)31-27(34)38/h5-10,17H,11-16,18H2,1-4H3,(H,30,39)(H,31,35,38)
InChIKeyXTJQDGIYYYQXTM-UHFFFAOYSA-N
XLogP2.76
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 52.76
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]piperazine-1-carbonyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate (CID 172604208) is tert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate is COc1ccc(C(=O)N2CCN(C(=O)c3ccc(CNC(=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]piperazine-1-carbonyl]phenyl]methyl]carbamate?
The InChIKey is XTJQDGIYYYQXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O7/c1-29(2,3)41-28(39)30-18-19-5-7-20(8-6-19)25(36)32-13-15-33(16-14-32)26(37)21-9-10-23(40-4)22(17-21)34-12-11-24(35)31-27(34)38/h5-10,17H,11-16,18H2,1-4H3,(H,30,39)(H,31,35,38).
What are the key properties of tert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazine-1-carbonyl]phenyl]methyl]carbamate has a molecular weight of 565.63 g/mol, XLogP of 2.76, 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]piperazine-1-carbonyl]phenyl]methyl]carbamate is sourced from PubChem (CID 172604208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).