tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate

C26H38N4O6 — CID 164851150

IUPACtert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate
SMILESCOc1ccc(C(=O)N2CCN(CCCCCC(=O)OC(C)(C)C)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C26H38N4O6/c1-26(2,3)36-23(32)8-6-5-7-12-28-14-16-29(17-15-28)24(33)19-9-10-21(35-4)20(18-19)30-13-11-22(31)27-25(30)34/h9-10,18H,5-8,11-17H2,1-4H3,(H,27,31,34)
InChIKeyDQBMZVFNMNKJOL-UHFFFAOYSA-N
MW502.61 g/mol
LogP2.80
Rot. Bonds9

About tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate

tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate (PubChem CID 164851150) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate
PubChem CID164851150
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Nametert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate
SMILESCOc1ccc(C(=O)N2CCN(CCCCCC(=O)OC(C)(C)C)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C26H38N4O6/c1-26(2,3)36-23(32)8-6-5-7-12-28-14-16-29(17-15-28)24(33)19-9-10-21(35-4)20(18-19)30-13-11-22(31)27-25(30)34/h9-10,18H,5-8,11-17H2,1-4H3,(H,27,31,34)
InChIKeyDQBMZVFNMNKJOL-UHFFFAOYSA-N
XLogP2.80
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate with MolForge

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Related Compounds

tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate
CID 164851300
3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid
CID 171800036
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
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
4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
CID 139534480
3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
CID 171800397
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 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate?
The IUPAC name of tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate (CID 164851150) is tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate.
What is the SMILES notation for tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate?
The canonical SMILES for tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate is COc1ccc(C(=O)N2CCN(CCCCCC(=O)OC(C)(C)C)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate?
The InChIKey is DQBMZVFNMNKJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-26(2,3)36-23(32)8-6-5-7-12-28-14-16-29(17-15-28)24(33)19-9-10-21(35-4)20(18-19)30-13-11-22(31)27-25(30)34/h9-10,18H,5-8,11-17H2,1-4H3,(H,27,31,34).
What are the key properties of tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate?
tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate has a molecular weight of 502.61 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate is sourced from PubChem (CID 164851150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).