2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium

C27H29N2O2+ — CID 124628669

IUPAC2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C27H29N2O2/c1-4-18-29(2,3)19-17-28-26(30)24-22(20-11-7-5-8-12-20)15-16-23(25(24)27(28)31)21-13-9-6-10-14-21/h1,5-16,22-25H,17-19H2,2-3H3/q+1/t22-,23-,24-,25+/m0/s1
InChIKeyWQMGCNYUPXJMEE-OJJQZRKESA-N
MW413.54 g/mol
LogP3.43
Rot. Bonds6

About 2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium

2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium (PubChem CID 124628669) has the molecular formula C27H29N2O2+ and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium.

Molecular Properties

Compound Name2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium
PubChem CID124628669
Molecular FormulaC27H29N2O2+
Molecular Weight413.54 g/mol
Exact Mass413.22
IUPAC Name2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C27H29N2O2/c1-4-18-29(2,3)19-17-28-26(30)24-22(20-11-7-5-8-12-20)15-16-23(25(24)27(28)31)21-13-9-6-10-14-21/h1,5-16,22-25H,17-19H2,2-3H3/q+1/t22-,23-,24-,25+/m0/s1
InChIKeyWQMGCNYUPXJMEE-OJJQZRKESA-N
XLogP3.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-enylazanium
CID 129430817
2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium
CID 98054387
(3aS,4R,7S,7aS)-2-(3-hydroxypropyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7031714
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 40899215
(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 691934
(3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7029646
(3aR,4S,7S,7aR)-2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11890761
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
(3aR,4S,7R,7aR)-2-(2-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11892286
N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide
CID 98203813
2-(3,5-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2925171

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium?
The IUPAC name of 2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium (CID 124628669) is 2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium.
What is the SMILES notation for 2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium?
The canonical SMILES for 2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium is C#CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1.
What is the InChIKey of 2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium?
The InChIKey is WQMGCNYUPXJMEE-OJJQZRKESA-N. The full InChI is InChI=1S/C27H29N2O2/c1-4-18-29(2,3)19-17-28-26(30)24-22(20-11-7-5-8-12-20)15-16-23(25(24)27(28)31)21-13-9-6-10-14-21/h1,5-16,22-25H,17-19H2,2-3H3/q+1/t22-,23-,24-,25+/m0/s1.
What are the key properties of 2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium?
2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium has a molecular weight of 413.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium is sourced from PubChem (CID 124628669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).