N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride

C19H28ClN3O3 — CID 24845230

IUPACN-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride
SMILESCC1(C)C=C(C(=O)NCCN2C(=O)C3CC=CCC3C2=O)C(C)(C)N1.Cl
InChIInChI=1S/C19H27N3O3.ClH/c1-18(2)11-14(19(3,4)21-18)15(23)20-9-10-22-16(24)12-7-5-6-8-13(12)17(22)25;/h5-6,11-13,21H,7-10H2,1-4H3,(H,20,23);1H
InChIKeyBNXNPOXJXXBFOQ-UHFFFAOYSA-N
MW381.90 g/mol
LogP1.56
Rot. Bonds4

About N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride

N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride (PubChem CID 24845230) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride
PubChem CID24845230
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC NameN-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride
SMILESCC1(C)C=C(C(=O)NCCN2C(=O)C3CC=CCC3C2=O)C(C)(C)N1.Cl
InChIInChI=1S/C19H27N3O3.ClH/c1-18(2)11-14(19(3,4)21-18)15(23)20-9-10-22-16(24)12-7-5-6-8-13(12)17(22)25;/h5-6,11-13,21H,7-10H2,1-4H3,(H,20,23);1H
InChIKeyBNXNPOXJXXBFOQ-UHFFFAOYSA-N
XLogP1.56
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride (CID 24845230) is N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride is CC1(C)C=C(C(=O)NCCN2C(=O)C3CC=CCC3C2=O)C(C)(C)N1.Cl.
What is the InChIKey of N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride?
The InChIKey is BNXNPOXJXXBFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.ClH/c1-18(2)11-14(19(3,4)21-18)15(23)20-9-10-22-16(24)12-7-5-6-8-13(12)17(22)25;/h5-6,11-13,21H,7-10H2,1-4H3,(H,20,23);1H.
What are the key properties of N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride?
N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 24845230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).