2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide

C27H26N4O2 — CID 10765464

IUPAC2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1c2cccc3cccc(c23)C(=O)N1CCCn1ccnc1
InChIInChI=1S/C27H26N4O2/c32-26(29-14-13-20-7-2-1-3-8-20)25-22-11-4-9-21-10-5-12-23(24(21)22)27(33)31(25)17-6-16-30-18-15-28-19-30/h1-5,7-12,15,18-19,25H,6,13-14,16-17H2,(H,29,32)
InChIKeyAEFPJKCVYQHGSO-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.98
Rot. Bonds8

About 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide

2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide (PubChem CID 10765464) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide
PubChem CID10765464
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1c2cccc3cccc(c23)C(=O)N1CCCn1ccnc1
InChIInChI=1S/C27H26N4O2/c32-26(29-14-13-20-7-2-1-3-8-20)25-22-11-4-9-21-10-5-12-23(24(21)22)27(33)31(25)17-6-16-30-18-15-28-19-30/h1-5,7-12,15,18-19,25H,6,13-14,16-17H2,(H,29,32)
InChIKeyAEFPJKCVYQHGSO-UHFFFAOYSA-N
XLogP3.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide with MolForge

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Related Compounds

2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10786515
2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68771401
N-benzyl-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 68851424
(1S)-N-(3-methoxypropyl)-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 92714959
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
2-[3-(3-imidazol-1-ylpropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-(2-phenylethyl)acetamide
CID 43854329
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-(8-phenyloctyl)imidazole
CID 102394184
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile
CID 110448738
4-imidazol-1-yl-N-(2-pyridin-4-ylethyl)butanamide
CID 90648227

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide (CID 10765464) is 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide is O=C(NCCc1ccccc1)C1c2cccc3cccc(c23)C(=O)N1CCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide?
The InChIKey is AEFPJKCVYQHGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-26(29-14-13-20-7-2-1-3-8-20)25-22-11-4-9-21-10-5-12-23(24(21)22)27(33)31(25)17-6-16-30-18-15-28-19-30/h1-5,7-12,15,18-19,25H,6,13-14,16-17H2,(H,29,32).
What are the key properties of 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide?
2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide is sourced from PubChem (CID 10765464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).