22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone

C32H34N6O6 — CID 101381225

IUPAC22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone
SMILESCC(C)COc1cc2nc3c(cccc13)NC(=O)CNC(=O)c1cc(OCC(C)C)c3cccc(c3n1)NC(=O)CNC2=O
InChIInChI=1S/C32H34N6O6/c1-17(2)15-43-25-11-23-31(41)33-13-28(40)36-22-10-6-8-20-26(44-16-18(3)4)12-24(38-30(20)22)32(42)34-14-27(39)35-21-9-5-7-19(25)29(21)37-23/h5-12,17-18H,13-16H2,1-4H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)
InChIKeyFADKLVRIMWFBHA-UHFFFAOYSA-N
MW598.66 g/mol
LogP3.90
Rot. Bonds6

About 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone

22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone (PubChem CID 101381225) has the molecular formula C32H34N6O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone.

Molecular Properties

Compound Name22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone
PubChem CID101381225
Molecular FormulaC32H34N6O6
Molecular Weight598.66 g/mol
Exact Mass598.25
IUPAC Name22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone
SMILESCC(C)COc1cc2nc3c(cccc13)NC(=O)CNC(=O)c1cc(OCC(C)C)c3cccc(c3n1)NC(=O)CNC2=O
InChIInChI=1S/C32H34N6O6/c1-17(2)15-43-25-11-23-31(41)33-13-28(40)36-22-10-6-8-20-26(44-16-18(3)4)12-24(38-30(20)22)32(42)34-14-27(39)35-21-9-5-7-19(25)29(21)37-23/h5-12,17-18H,13-16H2,1-4H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)
InChIKeyFADKLVRIMWFBHA-UHFFFAOYSA-N
XLogP3.90
TPSA160.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone?
The IUPAC name of 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone (CID 101381225) is 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone.
What is the SMILES notation for 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone?
The canonical SMILES for 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone is CC(C)COc1cc2nc3c(cccc13)NC(=O)CNC(=O)c1cc(OCC(C)C)c3cccc(c3n1)NC(=O)CNC2=O.
What is the InChIKey of 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone?
The InChIKey is FADKLVRIMWFBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O6/c1-17(2)15-43-25-11-23-31(41)33-13-28(40)36-22-10-6-8-20-26(44-16-18(3)4)12-24(38-30(20)22)32(42)34-14-27(39)35-21-9-5-7-19(25)29(21)37-23/h5-12,17-18H,13-16H2,1-4H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40).
What are the key properties of 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone?
22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone has a molecular weight of 598.66 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone is sourced from PubChem (CID 101381225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).