methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate

C31H36N2O6 — CID 139490174

About methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate

methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate (PubChem CID 139490174) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate
• PubChem CID: 139490174
• Molecular Formula: C31H36N2O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate
• SMILES: COCCCOc1cc2c(nc1C1CC1)-c1c(c(O)c(C(=O)OC)c(=O)n1Cc1ccccc1)C(C(C)C)C2
• InChI: InChI=1S/C31H36N2O6/c1-18(2)22-15-21-16-23(39-14-8-13-37-3)26(20-11-12-20)32-27(21)28-24(22)29(34)25(31(36)38-4)30(35)33(28)17-19-9-6-5-7-10-19/h5-7,9-10,16,18,20,22,34H,8,11-15,17H2,1-4H3
• InChIKey: TYWNHURYDLPLRM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 99.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate?

The IUPAC name of methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate (CID 139490174) is methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate.

What is the SMILES notation for methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate?

The canonical SMILES for methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate is COCCCOc1cc2c(nc1C1CC1)-c1c(c(O)c(C(=O)OC)c(=O)n1Cc1ccccc1)C(C(C)C)C2.

What is the InChIKey of methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate?

The InChIKey is TYWNHURYDLPLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-18(2)22-15-21-16-23(39-14-8-13-37-3)26(20-11-12-20)32-27(21)28-24(22)29(34)25(31(36)38-4)30(35)33(28)17-19-9-6-5-7-10-19/h5-7,9-10,16,18,20,22,34H,8,11-15,17H2,1-4H3.

What are the key properties of methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate?

methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate has a molecular weight of 532.64 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate is sourced from PubChem (CID 139490174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).