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

C26H29N7O5 — CID 1159793

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

3-[(S)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1159793) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[(S)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1159793
• Molecular Formula: C26H29N7O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.22
• IUPAC Name: 3-[(S)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C26H29N7O5/c1-36-18-7-6-17-14-20(25(34)27-21(17)15-18)23(24-28-29-30-33(24)16-19-4-2-12-37-19)31-8-10-32(11-9-31)26(35)22-5-3-13-38-22/h3,5-7,13-15,19,23H,2,4,8-12,16H2,1H3,(H,27,34)/t19-,23+/m1/s1
• InChIKey: JLARNDZAFJYIIF-XXBNENTESA-N
• XLogP: 1.84
• TPSA: 131.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 1159793) is 3-[(S)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1.

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

The InChIKey is JLARNDZAFJYIIF-XXBNENTESA-N. The full InChI is InChI=1S/C26H29N7O5/c1-36-18-7-6-17-14-20(25(34)27-21(17)15-18)23(24-28-29-30-33(24)16-19-4-2-12-37-19)31-8-10-32(11-9-31)26(35)22-5-3-13-38-22/h3,5-7,13-15,19,23H,2,4,8-12,16H2,1H3,(H,27,34)/t19-,23+/m1/s1.

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

3-[(S)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 519.56 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1159793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).