[4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate

C25H34N2O5 — CID 57013405

IUPAC[4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNCC1CCC(COC(=O)c2ccc3c(c2)C(=O)N(CC2CCC(CO)CC2)C3=O)CC1
InChIInChI=1S/C25H34N2O5/c26-12-16-1-7-19(8-2-16)15-32-25(31)20-9-10-21-22(11-20)24(30)27(23(21)29)13-17-3-5-18(14-28)6-4-17/h9-11,16-19,28H,1-8,12-15,26H2
InChIKeyIGDWPPMZSZQBJG-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.00
Rot. Bonds7

About [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate

[4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 57013405) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID57013405
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name[4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNCC1CCC(COC(=O)c2ccc3c(c2)C(=O)N(CC2CCC(CO)CC2)C3=O)CC1
InChIInChI=1S/C25H34N2O5/c26-12-16-1-7-19(8-2-16)15-32-25(31)20-9-10-21-22(11-20)24(30)27(23(21)29)13-17-3-5-18(14-28)6-4-17/h9-11,16-19,28H,1-8,12-15,26H2
InChIKeyIGDWPPMZSZQBJG-UHFFFAOYSA-N
XLogP3.00
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398
[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55401215
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324
[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate
CID 159543394
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
[2-(4-hydroxyanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46648216
[5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 169211202

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate (CID 57013405) is [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate is NCC1CCC(COC(=O)c2ccc3c(c2)C(=O)N(CC2CCC(CO)CC2)C3=O)CC1.
What is the InChIKey of [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is IGDWPPMZSZQBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c26-12-16-1-7-19(8-2-16)15-32-25(31)20-9-10-21-22(11-20)24(30)27(23(21)29)13-17-3-5-18(14-28)6-4-17/h9-11,16-19,28H,1-8,12-15,26H2.
What are the key properties of [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate?
[4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 57013405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).