N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide

C27H26N2O4 — CID 91469474

About N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide

N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 91469474) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
• PubChem CID: 91469474
• Molecular Formula: C27H26N2O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.19
• IUPAC Name: N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
• SMILES: CC1(C)CC1C(=O)Nc1ccc(Cc2ccc(-n3c(O)c4c(c3O)C3C=CC4O3)cc2)cc1
• InChI: InChI=1S/C27H26N2O4/c1-27(2)14-19(27)24(30)28-17-7-3-15(4-8-17)13-16-5-9-18(10-6-16)29-25(31)22-20-11-12-21(33-20)23(22)26(29)32/h3-12,19-21,31-32H,13-14H2,1-2H3,(H,28,30)
• InChIKey: VZAKEWMZRIJSRU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 83.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?

The IUPAC name of N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 91469474) is N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)CC1C(=O)Nc1ccc(Cc2ccc(-n3c(O)c4c(c3O)C3C=CC4O3)cc2)cc1.

What is the InChIKey of N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?

The InChIKey is VZAKEWMZRIJSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-27(2)14-19(27)24(30)28-17-7-3-15(4-8-17)13-16-5-9-18(10-6-16)29-25(31)22-20-11-12-21(33-20)23(22)26(29)32/h3-12,19-21,31-32H,13-14H2,1-2H3,(H,28,30).

What are the key properties of N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?

N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)phenyl]methyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 91469474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).