3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide

C23H31N3O3 — CID 9115899

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C23H31N3O3/c27-21(13-16-26-22(28)19-7-3-4-8-20(19)23(26)29)24-17-9-11-18(12-10-17)25-14-5-1-2-6-15-25/h9-12,19-20H,1-8,13-16H2,(H,24,27)/t19-,20-/m0/s1
InChIKeyBGLUVGRJMHNMHX-PMACEKPBSA-N
MW397.52 g/mol
LogP3.57
Rot. Bonds5

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide (PubChem CID 9115899) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
PubChem CID9115899
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C23H31N3O3/c27-21(13-16-26-22(28)19-7-3-4-8-20(19)23(26)29)24-17-9-11-18(12-10-17)25-14-5-1-2-6-15-25/h9-12,19-20H,1-8,13-16H2,(H,24,27)/t19-,20-/m0/s1
InChIKeyBGLUVGRJMHNMHX-PMACEKPBSA-N
XLogP3.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 9111820
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CID 51516317
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CID 51553728
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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide (CID 9115899) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide is O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide?
The InChIKey is BGLUVGRJMHNMHX-PMACEKPBSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-21(13-16-26-22(28)19-7-3-4-8-20(19)23(26)29)24-17-9-11-18(12-10-17)25-14-5-1-2-6-15-25/h9-12,19-20H,1-8,13-16H2,(H,24,27)/t19-,20-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide has a molecular weight of 397.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide is sourced from PubChem (CID 9115899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).