benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate

C25H31N5O5 — CID 166552814

IUPACbenzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1CCOc1ccc(N2CCC(=O)NC2=O)cn1
InChIInChI=1S/C25H31N5O5/c1-18-15-28(25(33)35-17-20-6-4-3-5-7-20)16-19(2)29(18)12-13-34-23-9-8-21(14-26-23)30-11-10-22(31)27-24(30)32/h3-9,14,18-19H,10-13,15-17H2,1-2H3,(H,27,31,32)/t18-,19+
InChIKeyRPCFSTNBSPCEAP-KDURUIRLSA-N
MW481.55 g/mol
LogP2.64
Rot. Bonds7

About benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate

benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 166552814) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID166552814
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Namebenzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1CCOc1ccc(N2CCC(=O)NC2=O)cn1
InChIInChI=1S/C25H31N5O5/c1-18-15-28(25(33)35-17-20-6-4-3-5-7-20)16-19(2)29(18)12-13-34-23-9-8-21(14-26-23)30-11-10-22(31)27-24(30)32/h3-9,14,18-19H,10-13,15-17H2,1-2H3,(H,27,31,32)/t18-,19+
InChIKeyRPCFSTNBSPCEAP-KDURUIRLSA-N
XLogP2.64
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 168881771
benzyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperazine-1-carboxylate
CID 171565750
(3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 168881836
benzyl 4-[2-[2-[[5-(2H-triazet-1-yl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidine-1-carboxylate
CID 123327093
(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate;hydrochloride
CID 67386202
benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
CID 96554940
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091
benzyl (2R,5R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 11521972
benzyl (2R,6R)-5-amino-6-hydroxy-2-methylazepane-1-carboxylate
CID 154193684
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate (CID 166552814) is benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1CCOc1ccc(N2CCC(=O)NC2=O)cn1.
What is the InChIKey of benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is RPCFSTNBSPCEAP-KDURUIRLSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-18-15-28(25(33)35-17-20-6-4-3-5-7-20)16-19(2)29(18)12-13-34-23-9-8-21(14-26-23)30-11-10-22(31)27-24(30)32/h3-9,14,18-19H,10-13,15-17H2,1-2H3,(H,27,31,32)/t18-,19+.
What are the key properties of benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate?
benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166552814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).