N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide

C35H37N3O5 — CID 53325765

IUPACN-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ncccc4OC)CC3)cc1C)C2
InChIInChI=1S/C35H37N3O5/c1-5-42-32-24-10-7-8-11-25(24)33(43-6-2)31-26(32)21-38(34(31)40)28-14-13-23(18-22(28)3)20-35(15-16-35)37-30(39)19-27-29(41-4)12-9-17-36-27/h7-14,17-18H,5-6,15-16,19-21H2,1-4H3,(H,37,39)
InChIKeyCSDINQGUAHRGDL-UHFFFAOYSA-N
MW579.70 g/mol
LogP5.94
Rot. Bonds11

About N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide

N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide (PubChem CID 53325765) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide
PubChem CID53325765
Molecular FormulaC35H37N3O5
Molecular Weight579.70 g/mol
Exact Mass579.27
IUPAC NameN-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ncccc4OC)CC3)cc1C)C2
InChIInChI=1S/C35H37N3O5/c1-5-42-32-24-10-7-8-11-25(24)33(43-6-2)31-26(32)21-38(34(31)40)28-14-13-23(18-22(28)3)20-35(15-16-35)37-30(39)19-27-29(41-4)12-9-17-36-27/h7-14,17-18H,5-6,15-16,19-21H2,1-4H3,(H,37,39)
InChIKeyCSDINQGUAHRGDL-UHFFFAOYSA-N
XLogP5.94
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide?
The IUPAC name of N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide (CID 53325765) is N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide.
What is the SMILES notation for N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide?
The canonical SMILES for N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ncccc4OC)CC3)cc1C)C2.
What is the InChIKey of N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide?
The InChIKey is CSDINQGUAHRGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-5-42-32-24-10-7-8-11-25(24)33(43-6-2)31-26(32)21-38(34(31)40)28-14-13-23(18-22(28)3)20-35(15-16-35)37-30(39)19-27-29(41-4)12-9-17-36-27/h7-14,17-18H,5-6,15-16,19-21H2,1-4H3,(H,37,39).
What are the key properties of N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide?
N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide has a molecular weight of 579.70 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-2-(3-methoxy-2-pyridinyl)acetamide is sourced from PubChem (CID 53325765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).