2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide

C26H30N2O3 — CID 112791234

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide
SMILESCC(C(=O)NCCC(c1ccccc1)c1ccccc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C26H30N2O3/c1-18(28-25(30)22-14-8-9-15-23(22)26(28)31)24(29)27-17-16-21(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-23H,8-9,14-17H2,1H3,(H,27,29)
InChIKeyUVBKDUVLTWQTIM-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.89
Rot. Bonds7

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide (PubChem CID 112791234) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide
PubChem CID112791234
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide
SMILESCC(C(=O)NCCC(c1ccccc1)c1ccccc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C26H30N2O3/c1-18(28-25(30)22-14-8-9-15-23(22)26(28)31)24(29)27-17-16-21(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-23H,8-9,14-17H2,1H3,(H,27,29)
InChIKeyUVBKDUVLTWQTIM-UHFFFAOYSA-N
XLogP3.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
CID 7935615
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988265
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988266
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 9452125
(2R)-N-(3,3-diphenylpropyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 25493592
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 31737906
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(1-phenylpyrrolidin-3-yl)propanamide
CID 136524208
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide
CID 124831156
(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
CID 87040089
[1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928270
N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112790688
N-(3,3-diphenylpropyl)-2-pyrazol-1-ylpropanamide
CID 134060458

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide (CID 112791234) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide is CC(C(=O)NCCC(c1ccccc1)c1ccccc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide?
The InChIKey is UVBKDUVLTWQTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-18(28-25(30)22-14-8-9-15-23(22)26(28)31)24(29)27-17-16-21(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-23H,8-9,14-17H2,1H3,(H,27,29).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide has a molecular weight of 418.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide is sourced from PubChem (CID 112791234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).