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

C28H33N7O4 — CID 1145977

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

7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 1145977) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is 7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
• PubChem CID: 1145977
• Molecular Formula: C28H33N7O4
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.26
• IUPAC Name: 7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
• SMILES: COc1ccc(N2CCN([C@@H](c3cc4ccc(OC)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1
• InChI: InChI=1S/C28H33N7O4/c1-37-21-9-6-20(7-10-21)33-11-13-34(14-12-33)26(27-30-31-32-35(27)18-23-4-3-15-39-23)24-16-19-5-8-22(38-2)17-25(19)29-28(24)36/h5-10,16-17,23,26H,3-4,11-15,18H2,1-2H3,(H,29,36)/t23-,26-/m0/s1
• InChIKey: MNTFFUJFVPWTIV-OZXSUGGESA-N
• XLogP: 2.62
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 1145977) is 7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one.

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

The canonical SMILES for 7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one is COc1ccc(N2CCN([C@@H](c3cc4ccc(OC)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1.

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

The InChIKey is MNTFFUJFVPWTIV-OZXSUGGESA-N. The full InChI is InChI=1S/C28H33N7O4/c1-37-21-9-6-20(7-10-21)33-11-13-34(14-12-33)26(27-30-31-32-35(27)18-23-4-3-15-39-23)24-16-19-5-8-22(38-2)17-25(19)29-28(24)36/h5-10,16-17,23,26H,3-4,11-15,18H2,1-2H3,(H,29,36)/t23-,26-/m0/s1.

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

7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 531.62 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1145977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).