N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide

C21H23N3O3 — CID 86579706

IUPACN-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C21H23N3O3/c1-13-7-8-14(2)23(13)16-11-9-15(10-12-16)19(25)22-24-20(26)17-5-3-4-6-18(17)21(24)27/h7-12,17-18H,3-6H2,1-2H3,(H,22,25)/t17-,18+
InChIKeyWEFCVMAIAYAMLL-HDICACEKSA-N
MW365.43 g/mol
LogP2.91
Rot. Bonds3

About N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 86579706) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID86579706
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C21H23N3O3/c1-13-7-8-14(2)23(13)16-11-9-15(10-12-16)19(25)22-24-20(26)17-5-3-4-6-18(17)21(24)27/h7-12,17-18H,3-6H2,1-2H3,(H,22,25)/t17-,18+
InChIKeyWEFCVMAIAYAMLL-HDICACEKSA-N
XLogP2.91
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 86579706) is N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is WEFCVMAIAYAMLL-HDICACEKSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-7-8-14(2)23(13)16-11-9-15(10-12-16)19(25)22-24-20(26)17-5-3-4-6-18(17)21(24)27/h7-12,17-18H,3-6H2,1-2H3,(H,22,25)/t17-,18+.
What are the key properties of N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 365.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 86579706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).