ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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

C31H26N6O4 — CID 3647736

IUPACethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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
SMILESCCOC(=O)c1cccc(Nc2cc(N3CCN(c4ncccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C31H26N6O4/c1-2-40-30(39)19-7-5-8-20(17-19)34-23-18-24(36-13-15-37(16-14-36)31-32-11-6-12-33-31)27-26-25(23)28(38)21-9-3-4-10-22(21)29(26)41-35-27/h3-12,17-18,34H,2,13-16H2,1H3
InChIKeyQRPTUGYAXGSQOF-UHFFFAOYSA-N
MW546.59 g/mol
LogP5.08
Rot. Bonds6

About ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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

ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 3647736) has the molecular formula C31H26N6O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 Nameethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 CID3647736
Molecular FormulaC31H26N6O4
Molecular Weight546.59 g/mol
Exact Mass546.20
IUPAC Nameethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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
SMILESCCOC(=O)c1cccc(Nc2cc(N3CCN(c4ncccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C31H26N6O4/c1-2-40-30(39)19-7-5-8-20(17-19)34-23-18-24(36-13-15-37(16-14-36)31-32-11-6-12-33-31)27-26-25(23)28(38)21-9-3-4-10-22(21)29(26)41-35-27/h3-12,17-18,34H,2,13-16H2,1H3
InChIKeyQRPTUGYAXGSQOF-UHFFFAOYSA-N
XLogP5.08
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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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Related Compounds

10-(3-Imidazol-1-ylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 663844
10-[2-(Dimethylamino)ethylamino]-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 134140514
12-(4-Pyrimidin-2-ylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 134135896
5-(3-Fluoroanilino)-3-[4-(2-pyridyl)piperazino]-6H-anthra[1,9-CD]isoxazol-6-one
CID 3472274
5-(3-Fluoroanilino)-3-[4-(2-pyrimidinyl)piperazino]-6H-anthra[1,9-CD]isoxazol-6-one
CID 3647737
Ethyl 3-({3-[4-(4-fluorophenyl)piperazino]-6-oxo-6H-anthra[1,9-CD]isoxazol-5-YL}amino)benzoate
CID 3640038
Ethyl 3-({3-[4-(2-fluorophenyl)piperazino]-6-oxo-6H-anthra[1,9-CD]isoxazol-5-YL}amino)benzoate
CID 5151876
Ethyl 3-[(6-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazino}-6H-anthra[1,9-CD]isoxazol-5-YL)amino]benzoate
CID 46504369
5-{[3-(Dimethylamino)propyl]amino}-3-[4-(2-pyridyl)piperazino]-6H-anthra[1,9-CD]isoxazol-6-one
CID 20868295
3-[4-(2-Pyridyl)piperazino]-5-(3,4,5-trimethoxyanilino)-6H-anthra[1,9-CD]isoxazol-6-one
CID 3634006
Ethyl 3-{[6-oxo-3-(4-oxopiperidino)-6H-anthra[1,9-CD]isoxazol-5-YL]amino}benzoate
CID 3634010
5-(4-Ethoxyanilino)-3-[4-(2-pyrimidinyl)piperazino]-6H-anthra[1,9-CD]isoxazol-6-one
CID 3647739

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 3647736) is ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 CCOC(=O)c1cccc(Nc2cc(N3CCN(c4ncccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.
What is the InChIKey of ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 QRPTUGYAXGSQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O4/c1-2-40-30(39)19-7-5-8-20(17-19)34-23-18-24(36-13-15-37(16-14-36)31-32-11-6-12-33-31)27-26-25(23)28(38)21-9-3-4-10-22(21)29(26)41-35-27/h3-12,17-18,34H,2,13-16H2,1H3.
What are the key properties of ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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?
ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 546.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[8-oxo-12-(4-pyrimidin-2-ylpiperazin-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 3647736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).