ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

C29H40N4O4 — CID 126656844

About ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (PubChem CID 126656844) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
• PubChem CID: 126656844
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
• SMILES: CCOC(=O)n1c2c(c3cc(OC(=O)N4CCN(C)CC4)ccc31)CCN1C[C@@H]3C[C@@H]2C1[C@@H](CC)[C@H]3C
• InChI: InChI=1S/C29H40N4O4/c1-5-21-18(3)19-15-24-26(21)32(17-19)10-9-22-23-16-20(37-28(34)31-13-11-30(4)12-14-31)7-8-25(23)33(27(22)24)29(35)36-6-2/h7-8,16,18-19,21,24,26H,5-6,9-15,17H2,1-4H3/t18-,19-,21-,24+,26?/m0/s1
• InChIKey: DBXIECZWJBWAOA-GJKGSOAUSA-N
• XLogP: 4.40
• TPSA: 67.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?

The IUPAC name of ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (CID 126656844) is ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.

What is the SMILES notation for ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?

The canonical SMILES for ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is CCOC(=O)n1c2c(c3cc(OC(=O)N4CCN(C)CC4)ccc31)CCN1C[C@@H]3C[C@@H]2C1[C@@H](CC)[C@H]3C.

What is the InChIKey of ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?

The InChIKey is DBXIECZWJBWAOA-GJKGSOAUSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-5-21-18(3)19-15-24-26(21)32(17-19)10-9-22-23-16-20(37-28(34)31-13-11-30(4)12-14-31)7-8-25(23)33(27(22)24)29(35)36-6-2/h7-8,16,18-19,21,24,26H,5-6,9-15,17H2,1-4H3/t18-,19-,21-,24+,26?/m0/s1.

What are the key properties of ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?

ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,15R,16S,17S)-17-ethyl-16-methyl-7-(4-methylpiperazine-1-carbonyl)oxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is sourced from PubChem (CID 126656844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).