2-[[12-(4-methylpiperazin-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]ethyl acetate

C23H24N4O4 — CID 5308727

IUPAC2-[[12-(4-methylpiperazin-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]ethyl acetate
SMILESCC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C23H24N4O4/c1-14(28)30-12-7-24-17-13-18(27-10-8-26(2)9-11-27)21-20-19(17)22(29)15-5-3-4-6-16(15)23(20)31-25-21/h3-6,13,24H,7-12H2,1-2H3
InChIKeyYMYSPXFEXQIONX-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.77
Rot. Bonds5

About 2-[[12-(4-methylpiperazin-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]ethyl acetate

2-[[12-(4-methylpiperazin-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]ethyl acetate (PubChem CID 5308727) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[[12-(4-methylpiperazin-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]ethyl acetate.

Molecular Properties

Compound Name2-[[12-(4-methylpiperazin-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]ethyl acetate
PubChem CID5308727
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name2-[[12-(4-methylpiperazin-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]ethyl acetate
SMILESCC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C23H24N4O4/c1-14(28)30-12-7-24-17-13-18(27-10-8-26(2)9-11-27)21-20-19(17)22(29)15-5-3-4-6-16(15)23(20)31-25-21/h3-6,13,24H,7-12H2,1-2H3
InChIKeyYMYSPXFEXQIONX-UHFFFAOYSA-N
XLogP2.77
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[12-(4-methylpiperazin-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]ethyl acetate?
The IUPAC name of 2-[[12-(4-methylpiperazin-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]ethyl acetate (CID 5308727) is 2-[[12-(4-methylpiperazin-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]ethyl acetate.
What is the SMILES notation for 2-[[12-(4-methylpiperazin-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]ethyl acetate?
The canonical SMILES for 2-[[12-(4-methylpiperazin-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]ethyl acetate is CC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 2-[[12-(4-methylpiperazin-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]ethyl acetate?
The InChIKey is YMYSPXFEXQIONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-14(28)30-12-7-24-17-13-18(27-10-8-26(2)9-11-27)21-20-19(17)22(29)15-5-3-4-6-16(15)23(20)31-25-21/h3-6,13,24H,7-12H2,1-2H3.
What are the key properties of 2-[[12-(4-methylpiperazin-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]ethyl acetate?
2-[[12-(4-methylpiperazin-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]ethyl acetate has a molecular weight of 420.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-(4-methylpiperazin-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]ethyl acetate is sourced from PubChem (CID 5308727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).