2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide

C27H37N3O4 — CID 42988248

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide
SMILESCOc1ccc(C(CNC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)N2CCCC2)cc1
InChIInChI=1S/C27H37N3O4/c1-18(2)16-23(30-26(32)21-8-4-5-9-22(21)27(30)33)25(31)28-17-24(29-14-6-7-15-29)19-10-12-20(34-3)13-11-19/h4-5,10-13,18,21-24H,6-9,14-17H2,1-3H3,(H,28,31)
InChIKeyRKNQCULQUIQHCX-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.31
Rot. Bonds9

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide (PubChem CID 42988248) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide
PubChem CID42988248
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide
SMILESCOc1ccc(C(CNC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)N2CCCC2)cc1
InChIInChI=1S/C27H37N3O4/c1-18(2)16-23(30-26(32)21-8-4-5-9-22(21)27(30)33)25(31)28-17-24(29-14-6-7-15-29)19-10-12-20(34-3)13-11-19/h4-5,10-13,18,21-24H,6-9,14-17H2,1-3H3,(H,28,31)
InChIKeyRKNQCULQUIQHCX-UHFFFAOYSA-N
XLogP3.31
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 55654259
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
(2R)-2-(4-fluorophenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 31140460
3-amino-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 119829578
2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pentanamide
CID 24624985
(2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide
CID 100742411
2-(4-methoxyphenoxy)-N-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 45155317
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094
3-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119829693
(2R)-2-(3,4-dimethylphenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
CID 35341970
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-4-methylpentanamide
CID 43046324
2-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669308

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide (CID 42988248) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide is COc1ccc(C(CNC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)N2CCCC2)cc1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide?
The InChIKey is RKNQCULQUIQHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-18(2)16-23(30-26(32)21-8-4-5-9-22(21)27(30)33)25(31)28-17-24(29-14-6-7-15-29)19-10-12-20(34-3)13-11-19/h4-5,10-13,18,21-24H,6-9,14-17H2,1-3H3,(H,28,31).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide has a molecular weight of 467.61 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide is sourced from PubChem (CID 42988248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).