[[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate

C26H41NO4S2 — CID 118047657

IUPAC[[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCOc1ccc(C(CN(C)COC(=O)CCCC[C@@H]2CCSS2)C2(OC)CCCCC2)cc1
InChIInChI=1S/C26H41NO4S2/c1-27(20-31-25(28)10-6-5-9-23-15-18-32-33-23)19-24(21-11-13-22(29-2)14-12-21)26(30-3)16-7-4-8-17-26/h11-14,23-24H,4-10,15-20H2,1-3H3/t23-,24?/m1/s1
InChIKeyZIIDJIILBWPQHT-MIHMCVIASA-N
MW495.75 g/mol
LogP6.27
Rot. Bonds13

About [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate

[[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 118047657) has the molecular formula C26H41NO4S2 and a molecular weight of 495.75 g/mol. Its IUPAC name is [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID118047657
Molecular FormulaC26H41NO4S2
Molecular Weight495.75 g/mol
Exact Mass495.25
IUPAC Name[[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCOc1ccc(C(CN(C)COC(=O)CCCC[C@@H]2CCSS2)C2(OC)CCCCC2)cc1
InChIInChI=1S/C26H41NO4S2/c1-27(20-31-25(28)10-6-5-9-23-15-18-32-33-23)19-24(21-11-13-22(29-2)14-12-21)26(30-3)16-7-4-8-17-26/h11-14,23-24H,4-10,15-20H2,1-3H3/t23-,24?/m1/s1
InChIKeyZIIDJIILBWPQHT-MIHMCVIASA-N
XLogP6.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate with MolForge

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Related Compounds

[[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methanol
CID 118042367
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 89122659
2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethanamine
CID 118042370
N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide
CID 55406974
methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate
CID 146597355
2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate
CID 51031225
N-hydroxy-4-[[[(2R)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzamide
CID 172820270
(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid
CID 69404467
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
CID 162665736
2-(1-ethoxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine
CID 68868814
(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate
CID 59487804

Frequently Asked Questions

What is the IUPAC name of [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate (CID 118047657) is [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate is COc1ccc(C(CN(C)COC(=O)CCCC[C@@H]2CCSS2)C2(OC)CCCCC2)cc1.
What is the InChIKey of [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is ZIIDJIILBWPQHT-MIHMCVIASA-N. The full InChI is InChI=1S/C26H41NO4S2/c1-27(20-31-25(28)10-6-5-9-23-15-18-32-33-23)19-24(21-11-13-22(29-2)14-12-21)26(30-3)16-7-4-8-17-26/h11-14,23-24H,4-10,15-20H2,1-3H3/t23-,24?/m1/s1.
What are the key properties of [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate?
[[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 495.75 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methyl 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 118047657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).