N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

C26H24N4O4 — CID 55531748

IUPACN-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(NC(=O)NC2CC2)cc1
InChIInChI=1S/C26H24N4O4/c31-22(27-17-9-11-18(12-10-17)28-26(34)29-19-13-14-19)8-3-15-30-24(32)20-6-1-4-16-5-2-7-21(23(16)20)25(30)33/h1-2,4-7,9-12,19H,3,8,13-15H2,(H,27,31)(H2,28,29,34)
InChIKeyIXPKTDFJXFONBK-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.14
Rot. Bonds7

About N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (PubChem CID 55531748) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
PubChem CID55531748
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC NameN-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(NC(=O)NC2CC2)cc1
InChIInChI=1S/C26H24N4O4/c31-22(27-17-9-11-18(12-10-17)28-26(34)29-19-13-14-19)8-3-15-30-24(32)20-6-1-4-16-5-2-7-21(23(16)20)25(30)33/h1-2,4-7,9-12,19H,3,8,13-15H2,(H,27,31)(H2,28,29,34)
InChIKeyIXPKTDFJXFONBK-UHFFFAOYSA-N
XLogP4.14
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 46797444
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide
CID 39864050
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
CID 46540809
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
CID 56517069
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
CID 31030912
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 129376627
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The IUPAC name of N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (CID 55531748) is N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.
What is the SMILES notation for N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The canonical SMILES for N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(NC(=O)NC2CC2)cc1.
What is the InChIKey of N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The InChIKey is IXPKTDFJXFONBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c31-22(27-17-9-11-18(12-10-17)28-26(34)29-19-13-14-19)8-3-15-30-24(32)20-6-1-4-16-5-2-7-21(23(16)20)25(30)33/h1-2,4-7,9-12,19H,3,8,13-15H2,(H,27,31)(H2,28,29,34).
What are the key properties of N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide has a molecular weight of 456.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is sourced from PubChem (CID 55531748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).