ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate

C35H41ClN8O6 — CID 88909563

About ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate

ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate (PubChem CID 88909563) has the molecular formula C35H41ClN8O6 and a molecular weight of 705.22 g/mol. Its IUPAC name is ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate.

Molecular Properties

• Compound Name: ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
• PubChem CID: 88909563
• Molecular Formula: C35H41ClN8O6
• Molecular Weight: 705.22 g/mol
• Exact Mass: 704.28
• IUPAC Name: ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
• SMILES: C=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@H]1CCCC[C@H](C(=O)OCC)Nc2cc(NC(=O)OCCOC)ccc2-c2ccnc1c2
• InChI: InChI=1S/C35H41ClN8O6/c1-4-49-34(46)29-8-6-5-7-28(43-33(45)14-9-24-19-25(36)10-13-32(24)44(37)22-40-38-2)31-20-23(15-16-39-31)27-12-11-26(21-30(27)42-29)41-35(47)50-18-17-48-3/h9-16,19-22,28-29,42H,2,4-8,17-18,37H2,1,3H3,(H,41,47)(H,43,45)/b14-9+,40-22-/t28-,29+/m0/s1
• InChIKey: FGUOMZFPFOYBNR-MXOINQCESA-N
• XLogP: 5.71
• TPSA: 181.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.22
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

The IUPAC name of ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate (CID 88909563) is ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate.

What is the SMILES notation for ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

The canonical SMILES for ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate is C=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@H]1CCCC[C@H](C(=O)OCC)Nc2cc(NC(=O)OCCOC)ccc2-c2ccnc1c2.

What is the InChIKey of ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

The InChIKey is FGUOMZFPFOYBNR-MXOINQCESA-N. The full InChI is InChI=1S/C35H41ClN8O6/c1-4-49-34(46)29-8-6-5-7-28(43-33(45)14-9-24-19-25(36)10-13-32(24)44(37)22-40-38-2)31-20-23(15-16-39-31)27-12-11-26(21-30(27)42-29)41-35(47)50-18-17-48-3/h9-16,19-22,28-29,42H,2,4-8,17-18,37H2,1,3H3,(H,41,47)(H,43,45)/b14-9+,40-22-/t28-,29+/m0/s1.

What are the key properties of ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate has a molecular weight of 705.22 g/mol, XLogP of 5.71, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (9R,14S)-14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-5-(2-methoxyethoxycarbonylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate is sourced from PubChem (CID 88909563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).