[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate

C35H35N5O5 — CID 57303571

About [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate

[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate (PubChem CID 57303571) has the molecular formula C35H35N5O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate
• PubChem CID: 57303571
• Molecular Formula: C35H35N5O5
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.26
• IUPAC Name: [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate
• SMILES: CC(C)C(OC(=O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2ccccc12)OC(=O)C(C)(C)C
• InChI: InChI=1S/C35H35N5O5/c1-20(2)33(45-34(42)35(3,4)5)44-32(41)28-26-12-8-9-13-27(26)36-29(22-14-15-22)30(28)43-23-18-16-21(17-19-23)24-10-6-7-11-25(24)31-37-39-40-38-31/h6-13,16-20,22,33H,14-15H2,1-5H3,(H,37,38,39,40)
• InChIKey: PODRSBOJVZFFHR-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

The IUPAC name of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate (CID 57303571) is [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate.

What is the SMILES notation for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

The canonical SMILES for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate is CC(C)C(OC(=O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2ccccc12)OC(=O)C(C)(C)C.

What is the InChIKey of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

The InChIKey is PODRSBOJVZFFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O5/c1-20(2)33(45-34(42)35(3,4)5)44-32(41)28-26-12-8-9-13-27(26)36-29(22-14-15-22)30(28)43-23-18-16-21(17-19-23)24-10-6-7-11-25(24)31-37-39-40-38-31/h6-13,16-20,22,33H,14-15H2,1-5H3,(H,37,38,39,40).

What are the key properties of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate has a molecular weight of 605.70 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate is sourced from PubChem (CID 57303571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).