N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C45H41N7O9 — CID 171663346

IUPACN-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(NC(=O)c5ccc(NC(=O)c6ccc(CN(C(=O)c7ccc8c(c7)OCC(=O)N8)C7CC7)cc6)cc5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H41N7O9/c53-38-16-15-36(42(57)49-38)52-44(59)33-13-12-32(22-34(33)45(52)60)50-19-17-30(18-20-50)47-41(56)27-5-8-29(9-6-27)46-40(55)26-3-1-25(2-4-26)23-51(31-10-11-31)43(58)28-7-14-35-37(21-28)61-24-39(54)48-35/h1-9,12-14,21-22,30-31,36H,10-11,15-20,23-24H2,(H,46,55)(H,47,56)(H,48,54)(H,49,53,57)
InChIKeyOHRABUZLZFHHEJ-UHFFFAOYSA-N
MW823.86 g/mol
LogP3.87
Rot. Bonds10

About N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 171663346) has the molecular formula C45H41N7O9 and a molecular weight of 823.86 g/mol. Its IUPAC name is N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID171663346
Molecular FormulaC45H41N7O9
Molecular Weight823.86 g/mol
Exact Mass823.30
IUPAC NameN-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(NC(=O)c5ccc(NC(=O)c6ccc(CN(C(=O)c7ccc8c(c7)OCC(=O)N8)C7CC7)cc6)cc5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H41N7O9/c53-38-16-15-36(42(57)49-38)52-44(59)33-13-12-32(22-34(33)45(52)60)50-19-17-30(18-20-50)47-41(56)27-5-8-29(9-6-27)46-40(55)26-3-1-25(2-4-26)23-51(31-10-11-31)43(58)28-7-14-35-37(21-28)61-24-39(54)48-35/h1-9,12-14,21-22,30-31,36H,10-11,15-20,23-24H2,(H,46,55)(H,47,56)(H,48,54)(H,49,53,57)
InChIKeyOHRABUZLZFHHEJ-UHFFFAOYSA-N
XLogP3.87
TPSA203.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.86
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 171663346) is N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1CCC(N2C(=O)c3ccc(N4CCC(NC(=O)c5ccc(NC(=O)c6ccc(CN(C(=O)c7ccc8c(c7)OCC(=O)N8)C7CC7)cc6)cc5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is OHRABUZLZFHHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N7O9/c53-38-16-15-36(42(57)49-38)52-44(59)33-13-12-32(22-34(33)45(52)60)50-19-17-30(18-20-50)47-41(56)27-5-8-29(9-6-27)46-40(55)26-3-1-25(2-4-26)23-51(31-10-11-31)43(58)28-7-14-35-37(21-28)61-24-39(54)48-35/h1-9,12-14,21-22,30-31,36H,10-11,15-20,23-24H2,(H,46,55)(H,47,56)(H,48,54)(H,49,53,57).
What are the key properties of N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 823.86 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 171663346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).