N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide

C25H40N2O8 — CID 171448380

IUPACN'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide
SMILESCC1CCC(NC(=O)CC(=O)NC2CCC(C3OC4C(O)OC5COC(C)OC5C4O3)CC2)CC1
InChIInChI=1S/C25H40N2O8/c1-13-3-7-16(8-4-13)26-19(28)11-20(29)27-17-9-5-15(6-10-17)25-34-22-21-18(12-31-14(2)32-21)33-24(30)23(22)35-25/h13-18,21-25,30H,3-12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyYWQYLITXHWODCV-UHFFFAOYSA-N
MW496.60 g/mol
LogP1.34
Rot. Bonds5

About N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide

N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide (PubChem CID 171448380) has the molecular formula C25H40N2O8 and a molecular weight of 496.60 g/mol. Its IUPAC name is N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide.

Molecular Properties

Compound NameN'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide
PubChem CID171448380
Molecular FormulaC25H40N2O8
Molecular Weight496.60 g/mol
Exact Mass496.28
IUPAC NameN'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide
SMILESCC1CCC(NC(=O)CC(=O)NC2CCC(C3OC4C(O)OC5COC(C)OC5C4O3)CC2)CC1
InChIInChI=1S/C25H40N2O8/c1-13-3-7-16(8-4-13)26-19(28)11-20(29)27-17-9-5-15(6-10-17)25-34-22-21-18(12-31-14(2)32-21)33-24(30)23(22)35-25/h13-18,21-25,30H,3-12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyYWQYLITXHWODCV-UHFFFAOYSA-N
XLogP1.34
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide 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

[4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate
CID 171448439
2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620816
(2R,4aS,6S,7R,8S,8aS)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 124811135
2-(methylamino)-N-(4-methylcyclohexyl)acetamide
CID 24706829
3-hydroxy-N-(4-methylcyclohexyl)propanamide
CID 90305092
N-(4-methylcyclohexyl)-2-(propylamino)acetamide
CID 60671942
1-(4-hydroxycyclohexyl)-3-(4-methylcyclohexyl)urea
CID 47164010
(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol
CID 11366658
(3S)-3-hydroxy-N-(4-methylcyclohexyl)butanamide
CID 89423792
N-(4-methylcyclohexyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 51728648
2,2-diethyl-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid
CID 43529702
N-(4-methylcyclohexyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107021547

Frequently Asked Questions

What is the IUPAC name of N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide?
The IUPAC name of N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide (CID 171448380) is N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide.
What is the SMILES notation for N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide?
The canonical SMILES for N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide is CC1CCC(NC(=O)CC(=O)NC2CCC(C3OC4C(O)OC5COC(C)OC5C4O3)CC2)CC1.
What is the InChIKey of N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide?
The InChIKey is YWQYLITXHWODCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O8/c1-13-3-7-16(8-4-13)26-19(28)11-20(29)27-17-9-5-15(6-10-17)25-34-22-21-18(12-31-14(2)32-21)33-24(30)23(22)35-25/h13-18,21-25,30H,3-12H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide?
N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide has a molecular weight of 496.60 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide is sourced from PubChem (CID 171448380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).