methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate

C28H26Cl2N8O5 — CID 88909470

IUPACmethyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
SMILESC=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)NC1CC(=O)NCCOc2cc(C(=O)OC)ccc2-c2cc1c(Cl)nn2
InChIInChI=1S/C28H26Cl2N8O5/c1-32-34-15-38(31)23-7-5-18(29)11-16(23)4-8-25(39)35-21-14-26(40)33-9-10-43-24-12-17(28(41)42-2)3-6-19(24)22-13-20(21)27(30)37-36-22/h3-8,11-13,15,21H,1,9-10,14,31H2,2H3,(H,33,40)(H,35,39)/b8-4+,34-15-
InChIKeyCFIMKRONFWPTDX-KWXYXSGBSA-N
MW625.47 g/mol
LogP3.33
Rot. Bonds7

About methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate

methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate (PubChem CID 88909470) has the molecular formula C28H26Cl2N8O5 and a molecular weight of 625.47 g/mol. Its IUPAC name is methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
PubChem CID88909470
Molecular FormulaC28H26Cl2N8O5
Molecular Weight625.47 g/mol
Exact Mass624.14
IUPAC Namemethyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
SMILESC=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)NC1CC(=O)NCCOc2cc(C(=O)OC)ccc2-c2cc1c(Cl)nn2
InChIInChI=1S/C28H26Cl2N8O5/c1-32-34-15-38(31)23-7-5-18(29)11-16(23)4-8-25(39)35-21-14-26(40)33-9-10-43-24-12-17(28(41)42-2)3-6-19(24)22-13-20(21)27(30)37-36-22/h3-8,11-13,15,21H,1,9-10,14,31H2,2H3,(H,33,40)(H,35,39)/b8-4+,34-15-
InChIKeyCFIMKRONFWPTDX-KWXYXSGBSA-N
XLogP3.33
TPSA173.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
The IUPAC name of methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate (CID 88909470) is methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate.
What is the SMILES notation for methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
The canonical SMILES for methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate is C=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)NC1CC(=O)NCCOc2cc(C(=O)OC)ccc2-c2cc1c(Cl)nn2.
What is the InChIKey of methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
The InChIKey is CFIMKRONFWPTDX-KWXYXSGBSA-N. The full InChI is InChI=1S/C28H26Cl2N8O5/c1-32-34-15-38(31)23-7-5-18(29)11-16(23)4-8-25(39)35-21-14-26(40)33-9-10-43-24-12-17(28(41)42-2)3-6-19(24)22-13-20(21)27(30)37-36-22/h3-8,11-13,15,21H,1,9-10,14,31H2,2H3,(H,33,40)(H,35,39)/b8-4+,34-15-.
What are the key properties of methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate has a molecular weight of 625.47 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate is sourced from PubChem (CID 88909470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).