7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid

C21H26N2O6 — CID 68944299

IUPAC7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCc1cc2c3c(c1)c(=O)c(C(=O)O)cn3CCCO2
InChIInChI=1S/C21H26N2O6/c1-21(2,3)29-20(27)22-7-4-6-13-10-14-17-16(11-13)28-9-5-8-23(17)12-15(18(14)24)19(25)26/h10-12H,4-9H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyBDQOSSYNEUAJTA-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.94
Rot. Bonds5

About 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid

7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid (PubChem CID 68944299) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid
PubChem CID68944299
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCc1cc2c3c(c1)c(=O)c(C(=O)O)cn3CCCO2
InChIInChI=1S/C21H26N2O6/c1-21(2,3)29-20(27)22-7-4-6-13-10-14-17-16(11-13)28-9-5-8-23(17)12-15(18(14)24)19(25)26/h10-12H,4-9H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyBDQOSSYNEUAJTA-UHFFFAOYSA-N
XLogP2.94
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid?
The IUPAC name of 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid (CID 68944299) is 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid?
The canonical SMILES for 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid is CC(C)(C)OC(=O)NCCCc1cc2c3c(c1)c(=O)c(C(=O)O)cn3CCCO2.
What is the InChIKey of 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid?
The InChIKey is BDQOSSYNEUAJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-21(2,3)29-20(27)22-7-4-6-13-10-14-17-16(11-13)28-9-5-8-23(17)12-15(18(14)24)19(25)26/h10-12H,4-9H2,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid?
7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 68944299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).