(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide

C30H35ClN8O2 — CID 155029166

IUPAC(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide
SMILESCCC1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2N(N)/C=N\N)c2cc(ccn2)-c2ccc(NC)cc2NC1=O
InChIInChI=1S/C30H35ClN8O2/c1-3-19-5-4-6-25(37-29(40)12-7-21-15-22(31)8-11-28(21)39(33)18-36-32)27-16-20(13-14-35-27)24-10-9-23(34-2)17-26(24)38-30(19)41/h7-19,25,34H,3-6,32-33H2,1-2H3,(H,37,40)(H,38,41)/b12-7+,36-18-/t19?,25-/m0/s1
InChIKeyVXYSIHDEHUSNPS-ZMIPHWGQSA-N
MW575.12 g/mol
LogP5.05
Rot. Bonds7

About (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide

(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide (PubChem CID 155029166) has the molecular formula C30H35ClN8O2 and a molecular weight of 575.12 g/mol. Its IUPAC name is (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide
PubChem CID155029166
Molecular FormulaC30H35ClN8O2
Molecular Weight575.12 g/mol
Exact Mass574.26
IUPAC Name(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide
SMILESCCC1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2N(N)/C=N\N)c2cc(ccn2)-c2ccc(NC)cc2NC1=O
InChIInChI=1S/C30H35ClN8O2/c1-3-19-5-4-6-25(37-29(40)12-7-21-15-22(31)8-11-28(21)39(33)18-36-32)27-16-20(13-14-35-27)24-10-9-23(34-2)17-26(24)38-30(19)41/h7-19,25,34H,3-6,32-33H2,1-2H3,(H,37,40)(H,38,41)/b12-7+,36-18-/t19?,25-/m0/s1
InChIKeyVXYSIHDEHUSNPS-ZMIPHWGQSA-N
XLogP5.05
TPSA150.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.12
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide (CID 155029166) is (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide is CCC1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2N(N)/C=N\N)c2cc(ccn2)-c2ccc(NC)cc2NC1=O.
What is the InChIKey of (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
The InChIKey is VXYSIHDEHUSNPS-ZMIPHWGQSA-N. The full InChI is InChI=1S/C30H35ClN8O2/c1-3-19-5-4-6-25(37-29(40)12-7-21-15-22(31)8-11-28(21)39(33)18-36-32)27-16-20(13-14-35-27)24-10-9-23(34-2)17-26(24)38-30(19)41/h7-19,25,34H,3-6,32-33H2,1-2H3,(H,37,40)(H,38,41)/b12-7+,36-18-/t19?,25-/m0/s1.
What are the key properties of (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide has a molecular weight of 575.12 g/mol, XLogP of 5.05, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-N-[(14S)-10-ethyl-5-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide is sourced from PubChem (CID 155029166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).