dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C89H111ClN8O16 — CID 159560614

About dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 159560614) has the molecular formula C89H111ClN8O16 and a molecular weight of 1584.36 g/mol. Its IUPAC name is dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• PubChem CID: 159560614
• Molecular Formula: C89H111ClN8O16
• Molecular Weight: 1584.36 g/mol
• Exact Mass: 1582.78
• IUPAC Name: dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• SMILES: CCC1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)C13.CCC1C[C@@H]2CN3CCc4c(n(C(=O)OC)c5ccc(O)cc45)[C@](C(=O)O)(C2)C13.CCC1C[C@@H]2CN3CCc4c(n(C(=O)OC)c5ccc(OC)cc45)[C@](C(=O)OC)(C2)C13.CCC1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.COC(=O)Cl
• InChI: InChI=1S/C24H30N2O5.C22H26N2O5.C22H28N2O3.C19H24N2O.C2H3ClO2/c1-5-15-10-14-12-24(22(27)30-3)20(15)25(13-14)9-8-17-18-11-16(29-2)6-7-19(18)26(21(17)24)23(28)31-4;1-3-13-8-12-10-22(20(26)27)18(13)23(11-12)7-6-15-16-9-14(25)4-5-17(16)24(19(15)22)21(28)29-2;1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-5-2(3)4/h6-7,11,14-15,20H,5,8-10,12-13H2,1-4H3;4-5,9,12-13,18,25H,3,6-8,10-11H2,1-2H3,(H,26,27);5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;1H3/t14-,15?,20?,24-;12-,13?,18?,22-;13-,14?,20?,22+;11-,12?,16-,19?;/m0000./s1
• InChIKey: MGOJIFZEQUQEQO-QYWXLUTKSA-N
• XLogP: 14.20
• TPSA: 282.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.36
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The IUPAC name of dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 159560614) is dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

What is the SMILES notation for dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The canonical SMILES for dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CCC1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)C13.CCC1C[C@@H]2CN3CCc4c(n(C(=O)OC)c5ccc(O)cc45)[C@](C(=O)O)(C2)C13.CCC1C[C@@H]2CN3CCc4c(n(C(=O)OC)c5ccc(OC)cc45)[C@](C(=O)OC)(C2)C13.CCC1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.COC(=O)Cl.

What is the InChIKey of dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The InChIKey is MGOJIFZEQUQEQO-QYWXLUTKSA-N. The full InChI is InChI=1S/C24H30N2O5.C22H26N2O5.C22H28N2O3.C19H24N2O.C2H3ClO2/c1-5-15-10-14-12-24(22(27)30-3)20(15)25(13-14)9-8-17-18-11-16(29-2)6-7-19(18)26(21(17)24)23(28)31-4;1-3-13-8-12-10-22(20(26)27)18(13)23(11-12)7-6-15-16-9-14(25)4-5-17(16)24(19(15)22)21(28)29-2;1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-5-2(3)4/h6-7,11,14-15,20H,5,8-10,12-13H2,1-4H3;4-5,9,12-13,18,25H,3,6-8,10-11H2,1-2H3,(H,26,27);5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;1H3/t14-,15?,20?,24-;12-,13?,18?,22-;13-,14?,20?,22+;11-,12?,16-,19?;/m0000./s1.

What are the key properties of dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 1584.36 g/mol, XLogP of 14.20, 9 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1,3-dicarboxylate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1S,15S)-17-ethyl-7-hydroxy-3-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid;methyl carbonochloridate;methyl (1S,15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 159560614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).