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

C55H78N8O7 — CID 162048395

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

ethyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;ethyl (1R,15S)-17-ethyl-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;1-methylpiperazine (PubChem CID 162048395) has the molecular formula C55H78N8O7 and a molecular weight of 963.28 g/mol. Its IUPAC name is ethyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;ethyl (1R,15S)-17-ethyl-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;1-methylpiperazine.

Molecular Properties

• Compound Name: ethyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;ethyl (1R,15S)-17-ethyl-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;1-methylpiperazine
• PubChem CID: 162048395
• Molecular Formula: C55H78N8O7
• Molecular Weight: 963.28 g/mol
• Exact Mass: 962.60
• IUPAC Name: ethyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;ethyl (1R,15S)-17-ethyl-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;1-methylpiperazine
• SMILES: CCOC(=O)n1c2c(c3cc(O)ccc31)CCN1C[C@H]3CC(CC)C1[C@H]2C3.CCOC(=O)n1c2c(c3cc(OC(=O)N4CCN(C)CC4)ccc31)CCN1C[C@H]3CC(CC)C1[C@H]2C3.CN1CCNCC1
• InChI: InChI=1S/C28H38N4O4.C22H28N2O3.C5H12N2/c1-4-19-14-18-15-23-25(19)31(17-18)9-8-21-22-16-20(36-27(33)30-12-10-29(3)11-13-30)6-7-24(22)32(26(21)23)28(34)35-5-2;1-3-14-9-13-10-18-20(14)23(12-13)8-7-16-17-11-15(25)5-6-19(17)24(21(16)18)22(26)27-4-2;1-7-4-2-6-3-5-7/h6-7,16,18-19,23,25H,4-5,8-15,17H2,1-3H3;5-6,11,13-14,18,20,25H,3-4,7-10,12H2,1-2H3;6H,2-5H2,1H3/t18-,19?,23+,25?;13-,14?,18+,20?;/m00./s1
• InChIKey: YYFHLQHPBQIBAM-WJNRRJPJSA-N
• XLogP: 7.79
• TPSA: 137.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.28
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of ethyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;ethyl (1R,15S)-17-ethyl-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;1-methylpiperazine (CID 162048395) is ethyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;ethyl (1R,15S)-17-ethyl-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;1-methylpiperazine.

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

The canonical SMILES for ethyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;ethyl (1R,15S)-17-ethyl-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;1-methylpiperazine is CCOC(=O)n1c2c(c3cc(O)ccc31)CCN1C[C@H]3CC(CC)C1[C@H]2C3.CCOC(=O)n1c2c(c3cc(OC(=O)N4CCN(C)CC4)ccc31)CCN1C[C@H]3CC(CC)C1[C@H]2C3.CN1CCNCC1.

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

The InChIKey is YYFHLQHPBQIBAM-WJNRRJPJSA-N. The full InChI is InChI=1S/C28H38N4O4.C22H28N2O3.C5H12N2/c1-4-19-14-18-15-23-25(19)31(17-18)9-8-21-22-16-20(36-27(33)30-12-10-29(3)11-13-30)6-7-24(22)32(26(21)23)28(34)35-5-2;1-3-14-9-13-10-18-20(14)23(12-13)8-7-16-17-11-15(25)5-6-19(17)24(21(16)18)22(26)27-4-2;1-7-4-2-6-3-5-7/h6-7,16,18-19,23,25H,4-5,8-15,17H2,1-3H3;5-6,11,13-14,18,20,25H,3-4,7-10,12H2,1-2H3;6H,2-5H2,1H3/t18-,19?,23+,25?;13-,14?,18+,20?;/m00./s1.

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

ethyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;ethyl (1R,15S)-17-ethyl-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;1-methylpiperazine has a molecular weight of 963.28 g/mol, XLogP of 7.79, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;ethyl (1R,15S)-17-ethyl-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;1-methylpiperazine is sourced from PubChem (CID 162048395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).