2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide

C23H27N5O4 — CID 51625360

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide (PubChem CID 51625360) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
• PubChem CID: 51625360
• Molecular Formula: C23H27N5O4
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.21
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
• SMILES: C[C@H]1CC(=O)c2cnc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2C1
• InChI: InChI=1S/C23H27N5O4/c1-15-8-18-17(19(29)9-15)11-24-23(25-18)26-22(30)13-28-6-4-27(5-7-28)12-16-2-3-20-21(10-16)32-14-31-20/h2-3,10-11,15H,4-9,12-14H2,1H3,(H,24,25,26,30)/t15-/m1/s1
• InChIKey: LCKBIOSBTNXEBZ-OAHLLOKOSA-N
• XLogP: 1.73
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide (CID 51625360) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide is C[C@H]1CC(=O)c2cnc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2C1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide?

The InChIKey is LCKBIOSBTNXEBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-15-8-18-17(19(29)9-15)11-24-23(25-18)26-22(30)13-28-6-4-27(5-7-28)12-16-2-3-20-21(10-16)32-14-31-20/h2-3,10-11,15H,4-9,12-14H2,1H3,(H,24,25,26,30)/t15-/m1/s1.

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide?

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide is sourced from PubChem (CID 51625360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).