tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate

C25H36N4O6 — CID 164851300

IUPACtert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate
SMILESCOc1ccc(C(=O)N2CCN(CCCCC(=O)OC(C)(C)C)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C25H36N4O6/c1-25(2,3)35-22(31)7-5-6-11-27-13-15-28(16-14-27)23(32)18-8-9-20(34-4)19(17-18)29-12-10-21(30)26-24(29)33/h8-9,17H,5-7,10-16H2,1-4H3,(H,26,30,33)
InChIKeyWYCZLEHVNAZOTD-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.41
Rot. Bonds8

About tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate

tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate (PubChem CID 164851300) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate
PubChem CID164851300
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Nametert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate
SMILESCOc1ccc(C(=O)N2CCN(CCCCC(=O)OC(C)(C)C)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C25H36N4O6/c1-25(2,3)35-22(31)7-5-6-11-27-13-15-28(16-14-27)23(32)18-8-9-20(34-4)19(17-18)29-12-10-21(30)26-24(29)33/h8-9,17H,5-7,10-16H2,1-4H3,(H,26,30,33)
InChIKeyWYCZLEHVNAZOTD-UHFFFAOYSA-N
XLogP2.41
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate
CID 164851150
4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal
CID 162721674
1-[5-[4-[4-(aminomethyl)benzoyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
CID 172604784
3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid
CID 171800036
tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172604144
1-[2-methoxy-5-[4-[1-(3-methylbutyl)piperidin-4-yl]oxypiperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 156707443
3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
CID 171800397
4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
CID 139534480
3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 171484980
1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione
CID 171521582
tert-butyl N-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]carbamate
CID 170073099
phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate
CID 175264333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate?
The IUPAC name of tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate (CID 164851300) is tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate.
What is the SMILES notation for tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate?
The canonical SMILES for tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate is COc1ccc(C(=O)N2CCN(CCCCC(=O)OC(C)(C)C)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate?
The InChIKey is WYCZLEHVNAZOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-25(2,3)35-22(31)7-5-6-11-27-13-15-28(16-14-27)23(32)18-8-9-20(34-4)19(17-18)29-12-10-21(30)26-24(29)33/h8-9,17H,5-7,10-16H2,1-4H3,(H,26,30,33).
What are the key properties of tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate?
tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate has a molecular weight of 488.59 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate is sourced from PubChem (CID 164851300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).