5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride

C20H26ClN3O3 — CID 119631915

IUPAC5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C20H25N3O3.ClH/c21-12-15-7-4-10-22(15)18(24)13-8-9-16-17(11-13)20(26)23(19(16)25)14-5-2-1-3-6-14;/h8-9,11,14-15H,1-7,10,12,21H2;1H
InChIKeyPKMQVPQSERWXEO-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.60
Rot. Bonds3

About 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride

5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride (PubChem CID 119631915) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride
PubChem CID119631915
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C20H25N3O3.ClH/c21-12-15-7-4-10-22(15)18(24)13-8-9-16-17(11-13)20(26)23(19(16)25)14-5-2-1-3-6-14;/h8-9,11,14-15H,1-7,10,12,21H2;1H
InChIKeyPKMQVPQSERWXEO-UHFFFAOYSA-N
XLogP2.60
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(aminomethyl)piperidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 119467137
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119467995
5-(4-aminopiperidine-1-carbonyl)-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119373915
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 119468549
5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568370
5-[4-(3-chloropropanoyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568363
methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568364
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
CID 119631409
[(2S)-1-amino-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 7738739
1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122119284
N-(3-amino-2-methylpropyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 119997286
3-[2-(aminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119468634

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride (CID 119631915) is 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride is Cl.NCC1CCCN1C(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride?
The InChIKey is PKMQVPQSERWXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.ClH/c21-12-15-7-4-10-22(15)18(24)13-8-9-16-17(11-13)20(26)23(19(16)25)14-5-2-1-3-6-14;/h8-9,11,14-15H,1-7,10,12,21H2;1H.
What are the key properties of 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride?
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119631915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).