N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide

C28H29N3O4 — CID 23802050

IUPACN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide
SMILESO=C1CC(N(C(=O)C2CC2)C2CCCCCC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C28H29N3O4/c32-25-17-23(30(27(33)19-11-12-19)20-7-3-1-2-4-8-20)28(34)31(25)21-15-13-18(14-16-21)26-29-22-9-5-6-10-24(22)35-26/h5-6,9-10,13-16,19-20,23H,1-4,7-8,11-12,17H2
InChIKeyNMXXIGCQSDRNEX-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.09
Rot. Bonds5

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide (PubChem CID 23802050) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide
PubChem CID23802050
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide
SMILESO=C1CC(N(C(=O)C2CC2)C2CCCCCC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C28H29N3O4/c32-25-17-23(30(27(33)19-11-12-19)20-7-3-1-2-4-8-20)28(34)31(25)21-15-13-18(14-16-21)26-29-22-9-5-6-10-24(22)35-26/h5-6,9-10,13-16,19-20,23H,1-4,7-8,11-12,17H2
InChIKeyNMXXIGCQSDRNEX-UHFFFAOYSA-N
XLogP5.09
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide?
The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide (CID 23802050) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide.
What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide?
The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide is O=C1CC(N(C(=O)C2CC2)C2CCCCCC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide?
The InChIKey is NMXXIGCQSDRNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c32-25-17-23(30(27(33)19-11-12-19)20-7-3-1-2-4-8-20)28(34)31(25)21-15-13-18(14-16-21)26-29-22-9-5-6-10-24(22)35-26/h5-6,9-10,13-16,19-20,23H,1-4,7-8,11-12,17H2.
What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide?
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide has a molecular weight of 471.56 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide is sourced from PubChem (CID 23802050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).