N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride

C17H28ClN3O4 — CID 119570743

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O.Cl
InChIInChI=1S/C17H27N3O4.ClH/c1-3-17(4-2,9-18)19-12(21)7-8-20-15(22)13-10-5-6-11(24-10)14(13)16(20)23;/h10-11,13-14H,3-9,18H2,1-2H3,(H,19,21);1H
InChIKeyDDUHZESFFMAMNP-UHFFFAOYSA-N
MW373.88 g/mol
LogP0.59
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride (PubChem CID 119570743) has the molecular formula C17H28ClN3O4 and a molecular weight of 373.88 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride
PubChem CID119570743
Molecular FormulaC17H28ClN3O4
Molecular Weight373.88 g/mol
Exact Mass373.18
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O.Cl
InChIInChI=1S/C17H27N3O4.ClH/c1-3-17(4-2,9-18)19-12(21)7-8-20-15(22)13-10-5-6-11(24-10)14(13)16(20)23;/h10-11,13-14H,3-9,18H2,1-2H3,(H,19,21);1H
InChIKeyDDUHZESFFMAMNP-UHFFFAOYSA-N
XLogP0.59
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride (CID 119570743) is N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride is CCC(CC)(CN)NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride?
The InChIKey is DDUHZESFFMAMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4.ClH/c1-3-17(4-2,9-18)19-12(21)7-8-20-15(22)13-10-5-6-11(24-10)14(13)16(20)23;/h10-11,13-14H,3-9,18H2,1-2H3,(H,19,21);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride has a molecular weight of 373.88 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 119570743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).