(20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione

C25H27N5O5 — CID 155738338

IUPAC(20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione
SMILESCN1CCOCCOC/C=C/c2cnc3c(c2)C2(Cc4ccc(nc4C2)C(=O)NCC1=O)C(=O)N3
InChIInChI=1S/C25H27N5O5/c1-30-6-8-35-10-9-34-7-2-3-16-11-18-22(26-14-16)29-24(33)25(18)12-17-4-5-19(28-20(17)13-25)23(32)27-15-21(30)31/h2-5,11,14H,6-10,12-13,15H2,1H3,(H,27,32)(H,26,29,33)/b3-2+
InChIKeyIHNPTBQJAJLJTC-NSCUHMNNSA-N
MW477.52 g/mol
LogP0.71
Rot. Bonds

About (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione

(20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione (PubChem CID 155738338) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione.

Molecular Properties

Compound Name(20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione
PubChem CID155738338
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name(20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione
SMILESCN1CCOCCOC/C=C/c2cnc3c(c2)C2(Cc4ccc(nc4C2)C(=O)NCC1=O)C(=O)N3
InChIInChI=1S/C25H27N5O5/c1-30-6-8-35-10-9-34-7-2-3-16-11-18-22(26-14-16)29-24(33)25(18)12-17-4-5-19(28-20(17)13-25)23(32)27-15-21(30)31/h2-5,11,14H,6-10,12-13,15H2,1H3,(H,27,32)(H,26,29,33)/b3-2+
InChIKeyIHNPTBQJAJLJTC-NSCUHMNNSA-N
XLogP0.71
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione?
The IUPAC name of (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione (CID 155738338) is (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione.
What is the SMILES notation for (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione?
The canonical SMILES for (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione is CN1CCOCCOC/C=C/c2cnc3c(c2)C2(Cc4ccc(nc4C2)C(=O)NCC1=O)C(=O)N3.
What is the InChIKey of (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione?
The InChIKey is IHNPTBQJAJLJTC-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-30-6-8-35-10-9-34-7-2-3-16-11-18-22(26-14-16)29-24(33)25(18)12-17-4-5-19(28-20(17)13-25)23(32)27-15-21(30)31/h2-5,11,14H,6-10,12-13,15H2,1H3,(H,27,32)(H,26,29,33)/b3-2+.
What are the key properties of (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione?
(20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione has a molecular weight of 477.52 g/mol, XLogP of 0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione is sourced from PubChem (CID 155738338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).