N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide

C28H32N4O5 — CID 91201219

IUPACN-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(CC(NC(=O)NC=O)c1cc3cc(CNC4CCCCC4)ccc3o1)C2
InChIInChI=1S/C28H32N4O5/c1-36-22-9-8-19-15-32(27(34)23(19)13-22)16-24(31-28(35)30-17-33)26-12-20-11-18(7-10-25(20)37-26)14-29-21-5-3-2-4-6-21/h7-13,17,21,24,29H,2-6,14-16H2,1H3,(H2,30,31,33,35)
InChIKeyLSKMPHFNZGBIRB-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.02
Rot. Bonds9

About N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide

N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide (PubChem CID 91201219) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
PubChem CID91201219
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC NameN-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(CC(NC(=O)NC=O)c1cc3cc(CNC4CCCCC4)ccc3o1)C2
InChIInChI=1S/C28H32N4O5/c1-36-22-9-8-19-15-32(27(34)23(19)13-22)16-24(31-28(35)30-17-33)26-12-20-11-18(7-10-25(20)37-26)14-29-21-5-3-2-4-6-21/h7-13,17,21,24,29H,2-6,14-16H2,1H3,(H2,30,31,33,35)
InChIKeyLSKMPHFNZGBIRB-UHFFFAOYSA-N
XLogP4.02
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
The IUPAC name of N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide (CID 91201219) is N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide.
What is the SMILES notation for N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
The canonical SMILES for N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(CC(NC(=O)NC=O)c1cc3cc(CNC4CCCCC4)ccc3o1)C2.
What is the InChIKey of N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
The InChIKey is LSKMPHFNZGBIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-36-22-9-8-19-15-32(27(34)23(19)13-22)16-24(31-28(35)30-17-33)26-12-20-11-18(7-10-25(20)37-26)14-29-21-5-3-2-4-6-21/h7-13,17,21,24,29H,2-6,14-16H2,1H3,(H2,30,31,33,35).
What are the key properties of N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide?
N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide has a molecular weight of 504.59 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide is sourced from PubChem (CID 91201219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).