3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

C29H29N7O4 — CID 3192562

About 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 3192562) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 3192562
• Molecular Formula: C29H29N7O4
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.23
• IUPAC Name: 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C29H29N7O4/c1-39-22-10-9-21-18-23(28(37)30-24(21)19-22)26(27-31-32-33-36(27)12-11-20-6-3-2-4-7-20)34-13-15-35(16-14-34)29(38)25-8-5-17-40-25/h2-10,17-19,26H,11-16H2,1H3,(H,30,37)
• InChIKey: VDKIVKLJPJYZGU-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 122.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 3192562) is 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is VDKIVKLJPJYZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-39-22-10-9-21-18-23(28(37)30-24(21)19-22)26(27-31-32-33-36(27)12-11-20-6-3-2-4-7-20)34-13-15-35(16-14-34)29(38)25-8-5-17-40-25/h2-10,17-19,26H,11-16H2,1H3,(H,30,37).

What are the key properties of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 539.60 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3192562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).