[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium

C25H30FN6O3+ — CID 6985859

About [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium

[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium (PubChem CID 6985859) has the molecular formula C25H30FN6O3+ and a molecular weight of 481.55 g/mol. Its IUPAC name is [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium
• PubChem CID: 6985859
• Molecular Formula: C25H30FN6O3+
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.24
• IUPAC Name: [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium
• SMILES: COc1ccc2[nH]c(=O)c(C[NH+](CCO)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1
• InChI: InChI=1S/C25H29FN6O3/c1-16(2)23(24-28-29-30-32(24)14-17-4-6-20(26)7-5-17)31(10-11-33)15-19-12-18-13-21(35-3)8-9-22(18)27-25(19)34/h4-9,12-13,16,23,33H,10-11,14-15H2,1-3H3,(H,27,34)/p+1/t23-/m0/s1
• InChIKey: XXIIVINUDBUMGW-QHCPKHFHSA-O
• XLogP: 1.49
• TPSA: 110.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium?

The IUPAC name of [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium (CID 6985859) is [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium.

What is the SMILES notation for [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium?

The canonical SMILES for [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium is COc1ccc2[nH]c(=O)c(C[NH+](CCO)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1.

What is the InChIKey of [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium?

The InChIKey is XXIIVINUDBUMGW-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H29FN6O3/c1-16(2)23(24-28-29-30-32(24)14-17-4-6-20(26)7-5-17)31(10-11-33)15-19-12-18-13-21(35-3)8-9-22(18)27-25(19)34/h4-9,12-13,16,23,33H,10-11,14-15H2,1-3H3,(H,27,34)/p+1/t23-/m0/s1.

What are the key properties of [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium?

[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium has a molecular weight of 481.55 g/mol, XLogP of 1.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-(2-hydroxyethyl)-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium is sourced from PubChem (CID 6985859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).