[2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

C35H42N2O7 — CID 123747330

About [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

[2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 123747330) has the molecular formula C35H42N2O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
• PubChem CID: 123747330
• Molecular Formula: C35H42N2O7
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.30
• IUPAC Name: [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)NC2CCCC(Cc3ccccc3)C(Cc3ccccc3)C(C)OC2=O)c1OCOC(=O)C(C)C
• InChI: InChI=1S/C35H42N2O7/c1-23(2)34(39)43-22-42-32-30(41-4)18-19-36-31(32)33(38)37-29-17-11-16-27(20-25-12-7-5-8-13-25)28(24(3)44-35(29)40)21-26-14-9-6-10-15-26/h5-10,12-15,18-19,23-24,27-29H,11,16-17,20-22H2,1-4H3,(H,37,38)
• InChIKey: AOZRMAYBHHWOOT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The IUPAC name of [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 123747330) is [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)NC2CCCC(Cc3ccccc3)C(Cc3ccccc3)C(C)OC2=O)c1OCOC(=O)C(C)C.

What is the InChIKey of [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The InChIKey is AOZRMAYBHHWOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O7/c1-23(2)34(39)43-22-42-32-30(41-4)18-19-36-31(32)33(38)37-29-17-11-16-27(20-25-12-7-5-8-13-25)28(24(3)44-35(29)40)21-26-14-9-6-10-15-26/h5-10,12-15,18-19,23-24,27-29H,11,16-17,20-22H2,1-4H3,(H,37,38).

What are the key properties of [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

[2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 602.73 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 123747330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).