N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride

C18H30ClN3O4 — CID 119659798

IUPACN-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O.Cl
InChIInChI=1S/C18H29N3O4.ClH/c1-10(2)11(19)6-8-20(3)14(22)7-9-21-17(23)15-12-4-5-13(25-12)16(15)18(21)24;/h10-13,15-16H,4-9,19H2,1-3H3;1H
InChIKeyQIDJQWCVPQEFCN-UHFFFAOYSA-N
MW387.91 g/mol
LogP0.79
Rot. Bonds7

About N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride

N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride (PubChem CID 119659798) has the molecular formula C18H30ClN3O4 and a molecular weight of 387.91 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride
PubChem CID119659798
Molecular FormulaC18H30ClN3O4
Molecular Weight387.91 g/mol
Exact Mass387.19
IUPAC NameN-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O.Cl
InChIInChI=1S/C18H29N3O4.ClH/c1-10(2)11(19)6-8-20(3)14(22)7-9-21-17(23)15-12-4-5-13(25-12)16(15)18(21)24;/h10-13,15-16H,4-9,19H2,1-3H3;1H
InChIKeyQIDJQWCVPQEFCN-UHFFFAOYSA-N
XLogP0.79
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride (CID 119659798) is N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride is CC(C)C(N)CCN(C)C(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O.Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride?
The InChIKey is QIDJQWCVPQEFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4.ClH/c1-10(2)11(19)6-8-20(3)14(22)7-9-21-17(23)15-12-4-5-13(25-12)16(15)18(21)24;/h10-13,15-16H,4-9,19H2,1-3H3;1H.
What are the key properties of N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride?
N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 119659798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).