5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid

C25H47N3O3 — CID 140541546

IUPAC5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid
SMILESCOC1CCC(C2CNC(NC3CCC(CCC(C)C(C)(C)C(=O)O)CC3)NC2)CC1
InChIInChI=1S/C25H47N3O3/c1-17(25(2,3)23(29)30)5-6-18-7-11-21(12-8-18)28-24-26-15-20(16-27-24)19-9-13-22(31-4)14-10-19/h17-22,24,26-28H,5-16H2,1-4H3,(H,29,30)
InChIKeyIZMKBIBXKKPMBV-UHFFFAOYSA-N
MW437.67 g/mol
LogP3.96
Rot. Bonds9

About 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid

5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid (PubChem CID 140541546) has the molecular formula C25H47N3O3 and a molecular weight of 437.67 g/mol. Its IUPAC name is 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid
PubChem CID140541546
Molecular FormulaC25H47N3O3
Molecular Weight437.67 g/mol
Exact Mass437.36
IUPAC Name5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid
SMILESCOC1CCC(C2CNC(NC3CCC(CCC(C)C(C)(C)C(=O)O)CC3)NC2)CC1
InChIInChI=1S/C25H47N3O3/c1-17(25(2,3)23(29)30)5-6-18-7-11-21(12-8-18)28-24-26-15-20(16-27-24)19-9-13-22(31-4)14-10-19/h17-22,24,26-28H,5-16H2,1-4H3,(H,29,30)
InChIKeyIZMKBIBXKKPMBV-UHFFFAOYSA-N
XLogP3.96
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.67
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate
CID 140516012
1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidine-4-carboxamide
CID 140515938
ethyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate
CID 140516163
N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 140515848
N-(2-amino-2-oxoethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140516046
N-(2-cyclohexyl-2-hydroxyethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140515774
1-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexanecarbonyl]piperidine-4-carboxamide
CID 140515803
methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
CID 140515777
tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate
CID 140515742
N-[4-[2-(diethylamino)ethylsulfonyl]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine
CID 140515827
[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 140516044
4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 140516048

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid?
The IUPAC name of 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid (CID 140541546) is 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid.
What is the SMILES notation for 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid?
The canonical SMILES for 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid is COC1CCC(C2CNC(NC3CCC(CCC(C)C(C)(C)C(=O)O)CC3)NC2)CC1.
What is the InChIKey of 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid?
The InChIKey is IZMKBIBXKKPMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N3O3/c1-17(25(2,3)23(29)30)5-6-18-7-11-21(12-8-18)28-24-26-15-20(16-27-24)19-9-13-22(31-4)14-10-19/h17-22,24,26-28H,5-16H2,1-4H3,(H,29,30).
What are the key properties of 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid?
5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid has a molecular weight of 437.67 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid is sourced from PubChem (CID 140541546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).