methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate

C36H34N4O7 — CID 46504393

IUPACmethyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C36H34N4O7/c1-43-28-14-11-22(33(44-2)35(28)45-3)20-39-15-17-40(18-16-39)27-19-26(37-23-12-9-21(10-13-23)36(42)46-4)29-30-31(27)38-47-34(30)25-8-6-5-7-24(25)32(29)41/h5-14,19,37H,15-18,20H2,1-4H3
InChIKeyWNAFWFAPJANEGW-UHFFFAOYSA-N
MW634.69 g/mol
LogP5.92
Rot. Bonds9

About methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate

methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate (PubChem CID 46504393) has the molecular formula C36H34N4O7 and a molecular weight of 634.69 g/mol. Its IUPAC name is methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
PubChem CID46504393
Molecular FormulaC36H34N4O7
Molecular Weight634.69 g/mol
Exact Mass634.24
IUPAC Namemethyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C36H34N4O7/c1-43-28-14-11-22(33(44-2)35(28)45-3)20-39-15-17-40(18-16-39)27-19-26(37-23-12-9-21(10-13-23)36(42)46-4)29-30-31(27)38-47-34(30)25-8-6-5-7-24(25)32(29)41/h5-14,19,37H,15-18,20H2,1-4H3
InChIKeyWNAFWFAPJANEGW-UHFFFAOYSA-N
XLogP5.92
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Analyze methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
The IUPAC name of methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate (CID 46504393) is methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
The InChIKey is WNAFWFAPJANEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O7/c1-43-28-14-11-22(33(44-2)35(28)45-3)20-39-15-17-40(18-16-39)27-19-26(37-23-12-9-21(10-13-23)36(42)46-4)29-30-31(27)38-47-34(30)25-8-6-5-7-24(25)32(29)41/h5-14,19,37H,15-18,20H2,1-4H3.
What are the key properties of methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?
methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate has a molecular weight of 634.69 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate is sourced from PubChem (CID 46504393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).