N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide

C24H22N2O3 — CID 6554138

IUPACN-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide
SMILESO=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1)C1CC1
InChIInChI=1S/C24H22N2O3/c27-22(17-11-12-17)25-26-23(28)20-18(15-7-3-1-4-8-15)13-14-19(21(20)24(26)29)16-9-5-2-6-10-16/h1-10,13-14,17-21H,11-12H2,(H,25,27)/t18-,19-,20-,21+/m0/s1
InChIKeyWGBBJWRRHYPODU-XSDIEEQYSA-N
MW386.45 g/mol
LogP3.17
Rot. Bonds4

About N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide

N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide (PubChem CID 6554138) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide
PubChem CID6554138
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC NameN-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide
SMILESO=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1)C1CC1
InChIInChI=1S/C24H22N2O3/c27-22(17-11-12-17)25-26-23(28)20-18(15-7-3-1-4-8-15)13-14-19(21(20)24(26)29)16-9-5-2-6-10-16/h1-10,13-14,17-21H,11-12H2,(H,25,27)/t18-,19-,20-,21+/m0/s1
InChIKeyWGBBJWRRHYPODU-XSDIEEQYSA-N
XLogP3.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide (CID 6554138) is N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide is O=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1)C1CC1.
What is the InChIKey of N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide?
The InChIKey is WGBBJWRRHYPODU-XSDIEEQYSA-N. The full InChI is InChI=1S/C24H22N2O3/c27-22(17-11-12-17)25-26-23(28)20-18(15-7-3-1-4-8-15)13-14-19(21(20)24(26)29)16-9-5-2-6-10-16/h1-10,13-14,17-21H,11-12H2,(H,25,27)/t18-,19-,20-,21+/m0/s1.
What are the key properties of N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide?
N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide has a molecular weight of 386.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 6554138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).