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

C20H29N3O3 — CID 14458351

IUPACN-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCCN2C(=O)C3CC=CCC3C2=O)C(C)(C)N1
InChIInChI=1S/C20H29N3O3/c1-19(2)12-15(20(3,4)22-19)16(24)21-10-7-11-23-17(25)13-8-5-6-9-14(13)18(23)26/h5-6,12-14,22H,7-11H2,1-4H3,(H,21,24)
InChIKeyZKOUCMGDQSXQPP-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.53
Rot. Bonds5

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

N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide (PubChem CID 14458351) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
PubChem CID14458351
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCCN2C(=O)C3CC=CCC3C2=O)C(C)(C)N1
InChIInChI=1S/C20H29N3O3/c1-19(2)12-15(20(3,4)22-19)16(24)21-10-7-11-23-17(25)13-8-5-6-9-14(13)18(23)26/h5-6,12-14,22H,7-11H2,1-4H3,(H,21,24)
InChIKeyZKOUCMGDQSXQPP-UHFFFAOYSA-N
XLogP1.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide (CID 14458351) is N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide is CC1(C)C=C(C(=O)NCCCN2C(=O)C3CC=CCC3C2=O)C(C)(C)N1.
What is the InChIKey of N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The InChIKey is ZKOUCMGDQSXQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-19(2)12-15(20(3,4)22-19)16(24)21-10-7-11-23-17(25)13-8-5-6-9-14(13)18(23)26/h5-6,12-14,22H,7-11H2,1-4H3,(H,21,24).
What are the key properties of N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 14458351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).