15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid

C25H31NO5 — CID 155992414

IUPAC15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCCOc2ccc(C(=O)O)cc2Cc2cccc(c2)C1
InChIInChI=1S/C25H31NO5/c1-25(2,3)31-24(29)26-12-5-4-6-13-30-22-11-10-20(23(27)28)16-21(22)15-18-8-7-9-19(14-18)17-26/h7-11,14,16H,4-6,12-13,15,17H2,1-3H3,(H,27,28)
InChIKeyGCTKEZHKCHDBFN-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.28
Rot. Bonds1

About 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid

15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid (PubChem CID 155992414) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
PubChem CID155992414
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCCOc2ccc(C(=O)O)cc2Cc2cccc(c2)C1
InChIInChI=1S/C25H31NO5/c1-25(2,3)31-24(29)26-12-5-4-6-13-30-22-11-10-20(23(27)28)16-21(22)15-18-8-7-9-19(14-18)17-26/h7-11,14,16H,4-6,12-13,15,17H2,1-3H3,(H,27,28)
InChIKeyGCTKEZHKCHDBFN-UHFFFAOYSA-N
XLogP5.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The IUPAC name of 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid (CID 155992414) is 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid.
What is the SMILES notation for 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The canonical SMILES for 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid is CC(C)(C)OC(=O)N1CCCCCOc2ccc(C(=O)O)cc2Cc2cccc(c2)C1.
What is the InChIKey of 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The InChIKey is GCTKEZHKCHDBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-25(2,3)31-24(29)26-12-5-4-6-13-30-22-11-10-20(23(27)28)16-21(22)15-18-8-7-9-19(14-18)17-26/h7-11,14,16H,4-6,12-13,15,17H2,1-3H3,(H,27,28).
What are the key properties of 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid is sourced from PubChem (CID 155992414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).