methyl 4-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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

C32H33N4O4+ — CID 3625539

IUPACmethyl 4-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C32H32N4O4/c1-39-32(38)20-11-13-21(14-12-20)33-25-19-26(36-17-15-35(16-18-36)22-7-3-2-4-8-22)29-28-27(25)30(37)23-9-5-6-10-24(23)31(28)40-34-29/h5-6,9-14,19,22,33H,2-4,7-8,15-18H2,1H3/p+1
InChIKeyMEHKXGDAMQKVMG-UHFFFAOYSA-O
MW537.64 g/mol
LogP4.61
Rot. Bonds5

About methyl 4-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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 3625539) has the molecular formula C32H33N4O4+ and a molecular weight of 537.64 g/mol. Its IUPAC name is methyl 4-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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 CID3625539
Molecular FormulaC32H33N4O4+
Molecular Weight537.64 g/mol
Exact Mass537.25
IUPAC Namemethyl 4-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C32H32N4O4/c1-39-32(38)20-11-13-21(14-12-20)33-25-19-26(36-17-15-35(16-18-36)22-7-3-2-4-8-22)29-28-27(25)30(37)23-9-5-6-10-24(23)31(28)40-34-29/h5-6,9-14,19,22,33H,2-4,7-8,15-18H2,1H3/p+1
InChIKeyMEHKXGDAMQKVMG-UHFFFAOYSA-O
XLogP4.61
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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 3625539) is methyl 4-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of methyl 4-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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 MEHKXGDAMQKVMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32N4O4/c1-39-32(38)20-11-13-21(14-12-20)33-25-19-26(36-17-15-35(16-18-36)22-7-3-2-4-8-22)29-28-27(25)30(37)23-9-5-6-10-24(23)31(28)40-34-29/h5-6,9-14,19,22,33H,2-4,7-8,15-18H2,1H3/p+1.
What are the key properties of methyl 4-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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 537.64 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[12-(4-cyclohexylpiperazin-4-ium-1-yl)-8-oxo-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 3625539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).