ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate

C30H42N2O9 — CID 134884461

IUPACditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(c2)OCCOCCOCCOCCOc2cccc(c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H42N2O9/c1-29(2,3)40-27(33)31-23-9-7-11-25(21-23)38-19-17-36-15-13-35-14-16-37-18-20-39-26-12-8-10-24(22-26)32(31)28(34)41-30(4,5)6/h7-12,21-22H,13-20H2,1-6H3
InChIKeyXJQSVCUNXFOURF-UHFFFAOYSA-N
MW574.67 g/mol
LogP5.61
Rot. Bonds

About ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate

ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate (PubChem CID 134884461) has the molecular formula C30H42N2O9 and a molecular weight of 574.67 g/mol. Its IUPAC name is ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate
PubChem CID134884461
Molecular FormulaC30H42N2O9
Molecular Weight574.67 g/mol
Exact Mass574.29
IUPAC Nameditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(c2)OCCOCCOCCOCCOc2cccc(c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H42N2O9/c1-29(2,3)40-27(33)31-23-9-7-11-25(21-23)38-19-17-36-15-13-35-14-16-37-18-20-39-26-12-8-10-24(22-26)32(31)28(34)41-30(4,5)6/h7-12,21-22H,13-20H2,1-6H3
InChIKeyXJQSVCUNXFOURF-UHFFFAOYSA-N
XLogP5.61
TPSA105.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate?
The IUPAC name of ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate (CID 134884461) is ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate is CC(C)(C)OC(=O)N1c2cccc(c2)OCCOCCOCCOCCOc2cccc(c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate?
The InChIKey is XJQSVCUNXFOURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O9/c1-29(2,3)40-27(33)31-23-9-7-11-25(21-23)38-19-17-36-15-13-35-14-16-37-18-20-39-26-12-8-10-24(22-26)32(31)28(34)41-30(4,5)6/h7-12,21-22H,13-20H2,1-6H3.
What are the key properties of ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate?
ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate has a molecular weight of 574.67 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 9,12,15,18,21-pentaoxa-2,3-diazatricyclo[20.3.1.14,8]heptacosa-1(26),4(27),5,7,22,24-hexaene-2,3-dicarboxylate is sourced from PubChem (CID 134884461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).