[2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C31H34N2O6 — CID 126647384

About [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 126647384) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

• Compound Name: [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
• PubChem CID: 126647384
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
• SMILES: COc1ccnc(C(=O)NC2CCC[C@H](Cc3ccccc3)[C@@H](c3ccccc3)[C@H](C)OC2=O)c1OC(C)=O
• InChI: InChI=1S/C31H34N2O6/c1-20-27(23-13-8-5-9-14-23)24(19-22-11-6-4-7-12-22)15-10-16-25(31(36)38-20)33-30(35)28-29(39-21(2)34)26(37-3)17-18-32-28/h4-9,11-14,17-18,20,24-25,27H,10,15-16,19H2,1-3H3,(H,33,35)/t20-,24+,25?,27+/m0/s1
• InChIKey: QDYNDEFWBMHULR-BSWXKVIPSA-N
• XLogP: 4.87
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?

The IUPAC name of [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 126647384) is [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

What is the SMILES notation for [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?

The canonical SMILES for [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)NC2CCC[C@H](Cc3ccccc3)[C@@H](c3ccccc3)[C@H](C)OC2=O)c1OC(C)=O.

What is the InChIKey of [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?

The InChIKey is QDYNDEFWBMHULR-BSWXKVIPSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-20-27(23-13-8-5-9-14-23)24(19-22-11-6-4-7-12-22)15-10-16-25(31(36)38-20)33-30(35)28-29(39-21(2)34)26(37-3)17-18-32-28/h4-9,11-14,17-18,20,24-25,27H,10,15-16,19H2,1-3H3,(H,33,35)/t20-,24+,25?,27+/m0/s1.

What are the key properties of [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?

[2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 530.62 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 126647384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).