3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one

C36H46N4O3 — CID 137495973

About 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one

3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one (PubChem CID 137495973) has the molecular formula C36H46N4O3 and a molecular weight of 582.79 g/mol. Its IUPAC name is 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one.

Molecular Properties

• Compound Name: 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one
• PubChem CID: 137495973
• Molecular Formula: C36H46N4O3
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.36
• IUPAC Name: 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one
• SMILES: CC(=O)C(C)(C)C1CC(OCCN2CCN(c3nc(C)nc4c3CCc3cc(OCc5ccc(C)cc5)ccc3-4)CC2)C1
• InChI: InChI=1S/C36H46N4O3/c1-24-6-8-27(9-7-24)23-43-30-11-13-32-28(20-30)10-12-33-34(32)37-26(3)38-35(33)40-16-14-39(15-17-40)18-19-42-31-21-29(22-31)36(4,5)25(2)41/h6-9,11,13,20,29,31H,10,12,14-19,21-23H2,1-5H3
• InChIKey: AGTFZUJOVWKLMX-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one?

The IUPAC name of 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one (CID 137495973) is 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one.

What is the SMILES notation for 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one?

The canonical SMILES for 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one is CC(=O)C(C)(C)C1CC(OCCN2CCN(c3nc(C)nc4c3CCc3cc(OCc5ccc(C)cc5)ccc3-4)CC2)C1.

What is the InChIKey of 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one?

The InChIKey is AGTFZUJOVWKLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O3/c1-24-6-8-27(9-7-24)23-43-30-11-13-32-28(20-30)10-12-33-34(32)37-26(3)38-35(33)40-16-14-39(15-17-40)18-19-42-31-21-29(22-31)36(4,5)25(2)41/h6-9,11,13,20,29,31H,10,12,14-19,21-23H2,1-5H3.

What are the key properties of 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one?

3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one has a molecular weight of 582.79 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-3-[3-[2-[4-[2-methyl-8-[(4-methylphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]cyclobutyl]butan-2-one is sourced from PubChem (CID 137495973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).