methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

C25H32N2O6 — CID 118351523

About methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (PubChem CID 118351523) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• PubChem CID: 118351523
• Molecular Formula: C25H32N2O6
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.23
• IUPAC Name: methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• SMILES: COC(=O)C12C[C@@H]3CC(CCOC(C)=O)C1N(CCc1c2[nH]c2cc(OC)c(OC)cc12)C3
• InChI: InChI=1S/C25H32N2O6/c1-14(28)33-8-6-16-9-15-12-25(24(29)32-4)22-17(5-7-27(13-15)23(16)25)18-10-20(30-2)21(31-3)11-19(18)26-22/h10-11,15-16,23,26H,5-9,12-13H2,1-4H3/t15-,16?,23?,25?/m0/s1
• InChIKey: IDJJGBWVGOPDMH-CQCZQOMBSA-N
• XLogP: 2.82
• TPSA: 90.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

The IUPAC name of methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (CID 118351523) is methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

What is the SMILES notation for methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

The canonical SMILES for methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is COC(=O)C12C[C@@H]3CC(CCOC(C)=O)C1N(CCc1c2[nH]c2cc(OC)c(OC)cc12)C3.

What is the InChIKey of methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

The InChIKey is IDJJGBWVGOPDMH-CQCZQOMBSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-14(28)33-8-6-16-9-15-12-25(24(29)32-4)22-17(5-7-27(13-15)23(16)25)18-10-20(30-2)21(31-3)11-19(18)26-22/h10-11,15-16,23,26H,5-9,12-13H2,1-4H3/t15-,16?,23?,25?/m0/s1.

What are the key properties of methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is sourced from PubChem (CID 118351523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).