(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide

C28H29ClN8O2 — CID 88909536

IUPAC(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide
SMILESC=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@H]1C/C=C/C(C)CC(=O)Nc2ccccc2-c2cnc1[nH]2
InChIInChI=1S/C28H29ClN8O2/c1-18-6-5-9-23(28-32-16-24(36-28)21-7-3-4-8-22(21)34-27(39)14-18)35-26(38)13-10-19-15-20(29)11-12-25(19)37(30)17-33-31-2/h3-8,10-13,15-18,23H,2,9,14,30H2,1H3,(H,32,36)(H,34,39)(H,35,38)/b6-5+,13-10+,33-17-/t18?,23-/m0/s1
InChIKeyGLJZECSUSASLTP-CNLFBPAYSA-N
MW545.05 g/mol
LogP4.85
Rot. Bonds6

About (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide

(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide (PubChem CID 88909536) has the molecular formula C28H29ClN8O2 and a molecular weight of 545.05 g/mol. Its IUPAC name is (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide
PubChem CID88909536
Molecular FormulaC28H29ClN8O2
Molecular Weight545.05 g/mol
Exact Mass544.21
IUPAC Name(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide
SMILESC=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@H]1C/C=C/C(C)CC(=O)Nc2ccccc2-c2cnc1[nH]2
InChIInChI=1S/C28H29ClN8O2/c1-18-6-5-9-23(28-32-16-24(36-28)21-7-3-4-8-22(21)34-27(39)14-18)35-26(38)13-10-19-15-20(29)11-12-25(19)37(30)17-33-31-2/h3-8,10-13,15-18,23H,2,9,14,30H2,1H3,(H,32,36)(H,34,39)(H,35,38)/b6-5+,13-10+,33-17-/t18?,23-/m0/s1
InChIKeyGLJZECSUSASLTP-CNLFBPAYSA-N
XLogP4.85
TPSA140.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.05
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide (CID 88909536) is (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide is C=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@H]1C/C=C/C(C)CC(=O)Nc2ccccc2-c2cnc1[nH]2.
What is the InChIKey of (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide?
The InChIKey is GLJZECSUSASLTP-CNLFBPAYSA-N. The full InChI is InChI=1S/C28H29ClN8O2/c1-18-6-5-9-23(28-32-16-24(36-28)21-7-3-4-8-22(21)34-27(39)14-18)35-26(38)13-10-19-15-20(29)11-12-25(19)37(30)17-33-31-2/h3-8,10-13,15-18,23H,2,9,14,30H2,1H3,(H,32,36)(H,34,39)(H,35,38)/b6-5+,13-10+,33-17-/t18?,23-/m0/s1.
What are the key properties of (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide?
(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide has a molecular weight of 545.05 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]-N-[(12E,15S)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide is sourced from PubChem (CID 88909536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).