(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one

C25H27N5O4 — CID 28990578

About (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one

(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 28990578) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

• Compound Name: (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
• PubChem CID: 28990578
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
• SMILES: CNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@H](c1ccco1)C2
• InChI: InChI=1S/C25H27N5O4/c1-26-24-23-18(12-17(13-19(23)31)20-3-2-10-32-20)27-25(28-24)30-8-6-29(7-9-30)14-16-4-5-21-22(11-16)34-15-33-21/h2-5,10-11,17H,6-9,12-15H2,1H3,(H,26,27,28)/t17-/m1/s1
• InChIKey: YDHMTAXWRPUWLK-QGZVFWFLSA-N
• XLogP: 3.07
• TPSA: 92.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one (CID 28990578) is (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one.

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

The canonical SMILES for (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one is CNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@H](c1ccco1)C2.

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

The InChIKey is YDHMTAXWRPUWLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-26-24-23-18(12-17(13-19(23)31)20-3-2-10-32-20)27-25(28-24)30-8-6-29(7-9-30)14-16-4-5-21-22(11-16)34-15-33-21/h2-5,10-11,17H,6-9,12-15H2,1H3,(H,26,27,28)/t17-/m1/s1.

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

(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 461.52 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 28990578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).