3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid

C24H24N4O6 — CID 3245701

IUPAC3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid
SMILESCCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C24H24N4O6/c1-2-33-24(32)28-11-9-27(10-12-28)17-13-16(25-8-7-18(29)30)19-20-21(17)26-34-23(20)15-6-4-3-5-14(15)22(19)31/h3-6,13,25H,2,7-12H2,1H3,(H,29,30)
InChIKeyVBSAWBHQPLRZNO-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.20
Rot. Bonds6

About 3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid

3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid (PubChem CID 3245701) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is 3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid.

Molecular Properties

Compound Name3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid
PubChem CID3245701
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid
SMILESCCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C24H24N4O6/c1-2-33-24(32)28-11-9-27(10-12-28)17-13-16(25-8-7-18(29)30)19-20-21(17)26-34-23(20)15-6-4-3-5-14(15)22(19)31/h3-6,13,25H,2,7-12H2,1H3,(H,29,30)
InChIKeyVBSAWBHQPLRZNO-UHFFFAOYSA-N
XLogP3.20
TPSA125.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid?
The IUPAC name of 3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid (CID 3245701) is 3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid.
What is the SMILES notation for 3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid?
The canonical SMILES for 3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid is CCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1.
What is the InChIKey of 3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid?
The InChIKey is VBSAWBHQPLRZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-2-33-24(32)28-11-9-27(10-12-28)17-13-16(25-8-7-18(29)30)19-20-21(17)26-34-23(20)15-6-4-3-5-14(15)22(19)31/h3-6,13,25H,2,7-12H2,1H3,(H,29,30).
What are the key properties of 3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid?
3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid has a molecular weight of 464.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[12-(4-ethoxycarbonylpiperazin-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]propanoic acid is sourced from PubChem (CID 3245701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).